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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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/SE22-6a811581/inputs/seq.fa first_line: R R R R R R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SE22-6a811581/inputs/seq.fa: 12 curr_seq: _CUCC_ curr_seq: _UCUG_ curr_seq: _ACUG_ curr_seq: _UAACC_ curr_seq: _ACGU_ curr_seq: _AUACG_ curr_seq: _CGCUU_ curr_seq: _GCCCCUU_ curr_seq: _AGUCAU_ curr_seq: _ACGAA_ curr_seq: _CUGA_ curr_seq: _UUCAAUC_ chainIds_rna: _ABCDEFGHIJKL_, chainIds_protein: __ chainId: A, chainSeq: CUCC chainId: B, chainSeq: UCUG chainId: C, chainSeq: ACUG chainId: D, chainSeq: UAACC chainId: E, chainSeq: ACGU chainId: F, chainSeq: AUACG chainId: G, chainSeq: CGCUU chainId: H, chainSeq: GCCCCUU chainId: I, chainSeq: AGUCAU chainId: J, chainSeq: ACGAA chainId: K, chainSeq: CUGA chainId: L, chainSeq: UUCAAUC 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 4 nucleotides chain B contains 4 nucleotides chain C contains 4 nucleotides chain D contains 5 nucleotides chain E contains 4 nucleotides chain F contains 5 nucleotides chain G contains 5 nucleotides chain H contains 7 nucleotides chain I contains 6 nucleotides chain J contains 5 nucleotides chain K contains 4 nucleotides chain L contains 7 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 60.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 60.000000 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: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1042.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1042.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 1042.609510 (E_RNA) where: Base-Base interactions energy: -6.528 where: short stacking energy: -6.528 Base-Backbone interact. energy: -0.000 local terms energy: -238.740473 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1287.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -311.157444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.157444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.157444 (E_RNA) where: Base-Base interactions energy: -133.050 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.155 local terms energy: -177.952249 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -26.872 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -262.928187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.928187 (E_RNA) where: Base-Base interactions energy: -100.494 where: short stacking energy: -93.368 Base-Backbone interact. energy: 1.530 local terms energy: -166.054992 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -232.661654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.661654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.661654 (E_RNA) where: Base-Base interactions energy: -76.825 where: short stacking energy: -75.945 Base-Backbone interact. energy: 0.746 local terms energy: -163.869145 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -242.633206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.633206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.633206 (E_RNA) where: Base-Base interactions energy: -89.469 where: short stacking energy: -71.464 Base-Backbone interact. energy: -0.155 local terms energy: -154.274107 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -207.923391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.923391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.923391 (E_RNA) where: Base-Base interactions energy: -61.730 where: short stacking energy: -61.676 Base-Backbone interact. energy: -0.223 local terms energy: -146.921663 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -203.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.918876 (E_RNA) where: Base-Base interactions energy: -68.019 where: short stacking energy: -61.309 Base-Backbone interact. energy: 1.252 local terms energy: -138.750102 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -226.650082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.650082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.650082 (E_RNA) where: Base-Base interactions energy: -88.759 where: short stacking energy: -76.552 Base-Backbone interact. energy: 1.009 local terms energy: -141.897750 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -178.831445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.831445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.831445 (E_RNA) where: Base-Base interactions energy: -62.476 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.349 local terms energy: -135.231619 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 19.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -163.587769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.587769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.587769 (E_RNA) where: Base-Base interactions energy: -49.015 where: short stacking energy: -43.481 Base-Backbone interact. energy: 0.309 local terms energy: -118.617108 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -26.907 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: 3.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -149.996990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.996990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.996990 (E_RNA) where: Base-Base interactions energy: -40.733 where: short stacking energy: -34.449 Base-Backbone interact. energy: 0.873 local terms energy: -110.423994 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -316.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.869677 (E_RNA) where: Base-Base interactions energy: -139.926 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.159 local terms energy: -178.295691 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -263.733029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.733029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.733029 (E_RNA) where: Base-Base interactions energy: -103.469 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.320 local terms energy: -160.077321 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -248.504535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.504535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.504535 (E_RNA) where: Base-Base interactions energy: -98.572 where: short stacking energy: -87.778 Base-Backbone interact. energy: 0.606 local terms energy: -153.389242 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -11.754 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -214.476041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476041 (E_RNA) where: Base-Base interactions energy: -74.552 where: short stacking energy: -63.105 Base-Backbone interact. energy: 0.964 local terms energy: -142.525112 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -1.304 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -216.956062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.956062 (E_RNA) where: Base-Base interactions energy: -71.746 where: short stacking energy: -61.948 Base-Backbone interact. energy: -0.437 local terms energy: -145.437823 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.361869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.361869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.361869 (E_RNA) where: Base-Base interactions energy: -60.225 where: short stacking energy: -52.544 Base-Backbone interact. energy: -0.368 local terms energy: -140.080798 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -193.909862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.909862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.909862 (E_RNA) where: Base-Base interactions energy: -65.196 where: short stacking energy: -48.433 Base-Backbone interact. energy: 1.362 local terms energy: -131.303693 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -6.827 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -169.021122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.021122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.021122 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -40.969 Base-Backbone interact. energy: -0.053 local terms energy: -128.869818 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: 8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -158.148986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.148986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.148986 (E_RNA) where: Base-Base interactions energy: -41.107 where: short stacking energy: -37.732 Base-Backbone interact. energy: 0.523 local terms energy: -117.835097 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: 8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -145.979138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.979138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.979138 (E_RNA) where: Base-Base interactions energy: -35.348 where: short stacking energy: -35.348 Base-Backbone interact. energy: 1.048 local terms energy: -111.679451 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -305.664901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.664901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.664901 (E_RNA) where: Base-Base interactions energy: -122.585 where: short stacking energy: -109.772 Base-Backbone interact. energy: -0.507 local terms energy: -182.573554 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -263.300544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.300544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.300544 (E_RNA) where: Base-Base interactions energy: -87.891 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.673 local terms energy: -174.758685 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -235.656695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.656695 (E_RNA) where: Base-Base interactions energy: -77.285 where: short stacking energy: -77.092 Base-Backbone interact. energy: -0.749 local terms energy: -158.798301 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -219.246813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.246813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.246813 (E_RNA) where: Base-Base interactions energy: -59.559 where: short stacking energy: -49.345 Base-Backbone interact. energy: 1.523 local terms energy: -161.211052 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -224.513098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.513098 (E_RNA) where: Base-Base interactions energy: -82.008 where: short stacking energy: -67.612 Base-Backbone interact. energy: -0.277 local terms energy: -142.227967 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -9.012 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -199.468734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.468734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.468734 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -51.224 Base-Backbone interact. energy: -0.313 local terms energy: -137.786800 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -191.870660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.870660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.870660 (E_RNA) where: Base-Base interactions energy: -50.287 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.196 local terms energy: -141.415480 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -169.421790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.421790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.421790 (E_RNA) where: Base-Base interactions energy: -46.243 where: short stacking energy: -40.900 Base-Backbone interact. energy: 0.203 local terms energy: -123.381377 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -154.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.961474 (E_RNA) where: Base-Base interactions energy: -33.120 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.562 local terms energy: -121.279352 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: 6.397 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -149.970255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.970255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.970255 (E_RNA) where: Base-Base interactions energy: -38.871 where: short stacking energy: -29.583 Base-Backbone interact. energy: 0.800 local terms energy: -111.993512 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: 9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -310.829739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.829739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.829739 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.029 local terms energy: -188.368657 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -276.580730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.580730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.580730 (E_RNA) where: Base-Base interactions energy: -110.033 where: short stacking energy: -83.180 Base-Backbone interact. energy: 1.208 local terms energy: -168.440502 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -241.036780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.036780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.036780 (E_RNA) where: Base-Base interactions energy: -80.452 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.572 local terms energy: -160.748181 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -227.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.590117 (E_RNA) where: Base-Base interactions energy: -78.551 where: short stacking energy: -59.212 Base-Backbone interact. energy: 0.850 local terms energy: -150.489053 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -219.944128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.944128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.944128 (E_RNA) where: Base-Base interactions energy: -62.100 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.429 local terms energy: -159.642088 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -230.346132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.346132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.346132 (E_RNA) where: Base-Base interactions energy: -101.094 where: short stacking energy: -63.207 Base-Backbone interact. energy: 0.800 local terms energy: -130.051699 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -11.441 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -180.309930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.309930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.309930 (E_RNA) where: Base-Base interactions energy: -56.135 where: short stacking energy: -45.961 Base-Backbone interact. energy: 2.105 local terms energy: -126.279405 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: 2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -153.016536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.016536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.016536 (E_RNA) where: Base-Base interactions energy: -39.468 where: short stacking energy: -37.799 Base-Backbone interact. energy: 1.530 local terms energy: -115.078047 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: 3.533 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -150.765052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.765052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.765052 (E_RNA) where: Base-Base interactions energy: -32.122 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.848 local terms energy: -117.795295 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: 10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -158.789357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.789357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.789357 (E_RNA) where: Base-Base interactions energy: -43.897 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.363 local terms energy: -114.756700 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: 5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -311.050135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.050135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.050135 (E_RNA) where: Base-Base interactions energy: -128.064 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.131 local terms energy: -184.008675 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -287.642845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.642845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.642845 (E_RNA) where: Base-Base interactions energy: -109.033 where: short stacking energy: -103.317 Base-Backbone interact. energy: -0.373 local terms energy: -178.236455 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -18.456 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -249.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.226677 (E_RNA) where: Base-Base interactions energy: -93.792 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.353 local terms energy: -155.082165 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -228.363134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.363134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.363134 (E_RNA) where: Base-Base interactions energy: -90.161 where: short stacking energy: -72.815 Base-Backbone interact. energy: 1.682 local terms energy: -139.884529 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -5.418 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: 6 Temperature: 1.100000 Total energy: -246.304222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.304222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.304222 (E_RNA) where: Base-Base interactions energy: -91.832 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.385 local terms energy: -154.086781 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -189.701081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.701081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.701081 (E_RNA) where: Base-Base interactions energy: -44.527 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.313 local terms energy: -144.861720 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -171.367664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.367664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.367664 (E_RNA) where: Base-Base interactions energy: -47.269 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.598 local terms energy: -128.433813 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: 6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -169.756737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.756737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.756737 (E_RNA) where: Base-Base interactions energy: -45.110 where: short stacking energy: -44.314 Base-Backbone interact. energy: 0.825 local terms energy: -126.638683 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -158.314862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.314862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.314862 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.468 local terms energy: -113.906764 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: 10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -150.001812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.001812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.001812 (E_RNA) where: Base-Base interactions energy: -46.126 where: short stacking energy: -36.810 Base-Backbone interact. energy: -0.327 local terms energy: -103.549117 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -314.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.381374 (E_RNA) where: Base-Base interactions energy: -129.147 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.283 local terms energy: -184.951539 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -262.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.931719 (E_RNA) where: Base-Base interactions energy: -85.084 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.439 local terms energy: -177.408444 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -247.005223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.005223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.005223 (E_RNA) where: Base-Base interactions energy: -98.500 where: short stacking energy: -78.342 Base-Backbone interact. energy: -0.542 local terms energy: -150.463558 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -262.678757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.678757 (E_RNA) where: Base-Base interactions energy: -114.509 where: short stacking energy: -78.053 Base-Backbone interact. energy: -0.178 local terms energy: -151.003719 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -223.272775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.272775 (E_RNA) where: Base-Base interactions energy: -88.011 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.458 local terms energy: -136.479499 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -4.527 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: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -188.223930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.223930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.223930 (E_RNA) where: Base-Base interactions energy: -67.630 where: short stacking energy: -42.564 Base-Backbone interact. energy: 1.276 local terms energy: -121.927477 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -179.338814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.338814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.338814 (E_RNA) where: Base-Base interactions energy: -55.061 where: short stacking energy: -46.424 Base-Backbone interact. energy: -2.561 local terms energy: -122.784444 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: 1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -166.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.385682 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.246 local terms energy: -127.939358 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -160.866047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.866047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.866047 (E_RNA) where: Base-Base interactions energy: -48.548 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.571 local terms energy: -114.327100 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: 7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -155.903942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.903942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.903942 (E_RNA) where: Base-Base interactions energy: -44.890 where: short stacking energy: -42.797 Base-Backbone interact. energy: 2.483 local terms energy: -113.496904 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -323.530603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.530603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.530603 (E_RNA) where: Base-Base interactions energy: -142.626 where: short stacking energy: -101.869 Base-Backbone interact. energy: 0.284 local terms energy: -181.188788 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -22.427 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -272.539583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.539583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.539583 (E_RNA) where: Base-Base interactions energy: -106.448 where: short stacking energy: -92.193 Base-Backbone interact. energy: 0.906 local terms energy: -171.060096 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -277.999134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.999134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.999134 (E_RNA) where: Base-Base interactions energy: -118.324 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.617 local terms energy: -161.584084 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -247.495782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.495782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.495782 (E_RNA) where: Base-Base interactions energy: -95.161 where: short stacking energy: -65.355 Base-Backbone interact. energy: 0.610 local terms energy: -152.944392 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -209.481614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.481614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.481614 (E_RNA) where: Base-Base interactions energy: -80.155 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.494 local terms energy: -129.787959 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -202.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.466772 (E_RNA) where: Base-Base interactions energy: -60.148 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.619 local terms energy: -143.190107 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -193.158879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.158879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.158879 (E_RNA) where: Base-Base interactions energy: -65.514 where: short stacking energy: -51.437 Base-Backbone interact. energy: 4.580 local terms energy: -132.224624 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.882 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -186.832804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.832804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.832804 (E_RNA) where: Base-Base interactions energy: -53.965 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.587 local terms energy: -132.395084 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -161.961727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.961727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.961727 (E_RNA) where: Base-Base interactions energy: -52.311 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.256 local terms energy: -109.553667 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: 7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -145.544180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.544180 (E_RNA) where: Base-Base interactions energy: -37.189 where: short stacking energy: -34.116 Base-Backbone interact. energy: -0.892 local terms energy: -108.074745 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: 5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -336.289272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.289272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.289272 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -124.725 Base-Backbone interact. energy: -0.832 local terms energy: -186.603637 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -311.237366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.237366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.237366 (E_RNA) where: Base-Base interactions energy: -141.786 where: short stacking energy: -98.673 Base-Backbone interact. energy: 0.312 local terms energy: -170.234785 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -265.762161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.762161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.762161 (E_RNA) where: Base-Base interactions energy: -104.856 where: short stacking energy: -95.468 Base-Backbone interact. energy: -0.131 local terms energy: -161.315890 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -245.198832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.198832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.198832 (E_RNA) where: Base-Base interactions energy: -88.406 where: short stacking energy: -71.997 Base-Backbone interact. energy: 2.856 local terms energy: -159.700463 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -207.964681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.964681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.964681 (E_RNA) where: Base-Base interactions energy: -65.441 where: short stacking energy: -57.985 Base-Backbone interact. energy: -0.702 local terms energy: -142.979393 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -192.899212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.899212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.899212 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.797 local terms energy: -124.547766 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -180.837773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.837773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.837773 (E_RNA) where: Base-Base interactions energy: -46.839 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.382 local terms energy: -133.616626 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -195.146375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.146375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.146375 (E_RNA) where: Base-Base interactions energy: -68.202 where: short stacking energy: -57.108 Base-Backbone interact. energy: 0.468 local terms energy: -129.191853 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -158.440507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.440507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.440507 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -48.749 Base-Backbone interact. energy: 0.063 local terms energy: -103.132275 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -145.272948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.272948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.272948 (E_RNA) where: Base-Base interactions energy: -21.608 where: short stacking energy: -21.256 Base-Backbone interact. energy: 1.167 local terms energy: -125.631681 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: 7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -372.055264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.055264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.055264 (E_RNA) where: Base-Base interactions energy: -183.276 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.108 local terms energy: -188.671572 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -337.041069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.041069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.041069 (E_RNA) where: Base-Base interactions energy: -172.373 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.130 local terms energy: -164.888022 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -238.419476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.419476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.419476 (E_RNA) where: Base-Base interactions energy: -93.178 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.569 local terms energy: -144.672613 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -267.940633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.940633 (E_RNA) where: Base-Base interactions energy: -102.427 where: short stacking energy: -78.762 Base-Backbone interact. energy: 1.562 local terms energy: -167.075256 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -218.032712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.032712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.032712 (E_RNA) where: Base-Base interactions energy: -67.662 where: short stacking energy: -61.968 Base-Backbone interact. energy: 1.556 local terms energy: -151.926787 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -187.816810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.816810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.816810 (E_RNA) where: Base-Base interactions energy: -66.002 where: short stacking energy: -53.697 Base-Backbone interact. energy: -0.020 local terms energy: -123.551166 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: 2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -183.526022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.526022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.526022 (E_RNA) where: Base-Base interactions energy: -52.374 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.831 local terms energy: -131.877836 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: 4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -165.968794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.968794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.968794 (E_RNA) where: Base-Base interactions energy: -41.799 where: short stacking energy: -34.327 Base-Backbone interact. energy: -0.485 local terms energy: -123.685174 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: 11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -174.405543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.405543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.405543 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -30.671 Base-Backbone interact. energy: -1.143 local terms energy: -132.390048 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.486 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: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -169.904341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.904341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.904341 (E_RNA) where: Base-Base interactions energy: -60.783 where: short stacking energy: -44.282 Base-Backbone interact. energy: 1.909 local terms energy: -111.030417 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: 9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -356.685765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685765 (E_RNA) where: Base-Base interactions energy: -184.372 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.467 local terms energy: -172.312133 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -352.510989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.510989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510989 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.354 local terms energy: -177.331578 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -288.254563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.254563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.254563 (E_RNA) where: Base-Base interactions energy: -128.019 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.125 local terms energy: -160.378180 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -245.781493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.781493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.781493 (E_RNA) where: Base-Base interactions energy: -97.802 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.933 local terms energy: -147.245542 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -223.016960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.016960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.016960 (E_RNA) where: Base-Base interactions energy: -75.822 where: short stacking energy: -63.480 Base-Backbone interact. energy: -1.136 local terms energy: -146.059259 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -199.905116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.905116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.905116 (E_RNA) where: Base-Base interactions energy: -59.074 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.126 local terms energy: -140.704801 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -20.668 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: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -186.632684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.632684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.632684 (E_RNA) where: Base-Base interactions energy: -62.638 where: short stacking energy: -53.533 Base-Backbone interact. energy: -0.429 local terms energy: -125.408606 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -179.070028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.070028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.070028 (E_RNA) where: Base-Base interactions energy: -50.836 where: short stacking energy: -49.062 Base-Backbone interact. energy: -0.024 local terms energy: -128.210936 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: 6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -194.965614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.965614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.965614 (E_RNA) where: Base-Base interactions energy: -57.653 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.805 local terms energy: -136.507431 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -7.876 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -156.910884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.910884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.910884 (E_RNA) where: Base-Base interactions energy: -47.057 where: short stacking energy: -39.097 Base-Backbone interact. energy: 1.273 local terms energy: -111.143730 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -362.970443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.970443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.970443 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -106.761 Base-Backbone interact. energy: -0.444 local terms energy: -192.714180 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -325.614727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.614727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.614727 (E_RNA) where: Base-Base interactions energy: -152.128 where: short stacking energy: -102.352 Base-Backbone interact. energy: 1.844 local terms energy: -176.031451 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -283.075074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.075074 (E_RNA) where: Base-Base interactions energy: -127.817 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.189 local terms energy: -157.065132 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -229.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.511821 (E_RNA) where: Base-Base interactions energy: -85.719 where: short stacking energy: -67.026 Base-Backbone interact. energy: -1.223 local terms energy: -143.732748 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -220.275527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.275527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.275527 (E_RNA) where: Base-Base interactions energy: -70.563 where: short stacking energy: -66.588 Base-Backbone interact. energy: -0.048 local terms energy: -150.325562 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -220.185603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.185603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.185603 (E_RNA) where: Base-Base interactions energy: -87.204 where: short stacking energy: -62.273 Base-Backbone interact. energy: 2.048 local terms energy: -135.029754 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -190.005663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.005663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.005663 (E_RNA) where: Base-Base interactions energy: -56.376 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.290 local terms energy: -133.339338 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -180.964224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.964224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.964224 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -34.217 Base-Backbone interact. energy: -0.515 local terms energy: -140.157170 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: 7.788 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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -167.373394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.373394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.373394 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.360 local terms energy: -126.155326 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -144.826144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.826144 (E_RNA) where: Base-Base interactions energy: -27.721 where: short stacking energy: -25.159 Base-Backbone interact. energy: -0.035 local terms energy: -117.965909 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: 10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -349.224365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.224365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224365 (E_RNA) where: Base-Base interactions energy: -181.573 where: short stacking energy: -100.491 Base-Backbone interact. energy: 0.878 local terms energy: -168.840383 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -340.588998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.588998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.588998 (E_RNA) where: Base-Base interactions energy: -165.147 where: short stacking energy: -118.109 Base-Backbone interact. energy: 1.124 local terms energy: -176.565996 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -277.405147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.405147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.405147 (E_RNA) where: Base-Base interactions energy: -121.439 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.270 local terms energy: -155.696592 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -209.790303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.790303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.790303 (E_RNA) where: Base-Base interactions energy: -66.046 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.426 local terms energy: -143.318616 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -28.009 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -220.770438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.770438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.770438 (E_RNA) where: Base-Base interactions energy: -97.440 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.016 local terms energy: -123.753010 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -12.841 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: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -201.266991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.266991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.266991 (E_RNA) where: Base-Base interactions energy: -76.227 where: short stacking energy: -68.852 Base-Backbone interact. energy: -0.281 local terms energy: -127.042392 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -204.971873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.971873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.971873 (E_RNA) where: Base-Base interactions energy: -97.003 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.870 local terms energy: -107.099744 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -169.281200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.281200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.281200 (E_RNA) where: Base-Base interactions energy: -50.736 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.837 local terms energy: -117.707545 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: 7.005 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -166.695048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.695048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695048 (E_RNA) where: Base-Base interactions energy: -55.714 where: short stacking energy: -47.456 Base-Backbone interact. energy: 1.211 local terms energy: -112.191963 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: 13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -179.295570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.295570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.295570 (E_RNA) where: Base-Base interactions energy: -53.384 where: short stacking energy: -49.580 Base-Backbone interact. energy: 0.835 local terms energy: -126.745936 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -27.209 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: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -364.258615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.258615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.258615 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.229 local terms energy: -177.817015 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -23.557 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -325.583255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.583255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583255 (E_RNA) where: Base-Base interactions energy: -159.436 where: short stacking energy: -101.290 Base-Backbone interact. energy: -0.158 local terms energy: -165.989843 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -309.225242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.225242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.225242 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.201 local terms energy: -157.500147 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -231.810459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.810459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.810459 (E_RNA) where: Base-Base interactions energy: -87.451 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.396 local terms energy: -143.963674 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -225.691265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.691265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.691265 (E_RNA) where: Base-Base interactions energy: -95.445 where: short stacking energy: -48.082 Base-Backbone interact. energy: 0.746 local terms energy: -132.511408 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -184.807123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.807123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.807123 (E_RNA) where: Base-Base interactions energy: -58.552 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.235 local terms energy: -126.020179 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: 4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -254.303824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.303824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.303824 (E_RNA) where: Base-Base interactions energy: -112.059 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.791 local terms energy: -141.453679 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -167.964642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.964642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.964642 (E_RNA) where: Base-Base interactions energy: -48.357 where: short stacking energy: -31.606 Base-Backbone interact. energy: -0.103 local terms energy: -119.504671 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: 8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -161.302992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.302992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.302992 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -46.857 Base-Backbone interact. energy: 1.083 local terms energy: -113.526388 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: 3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -151.576730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.576730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.576730 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -40.836 Base-Backbone interact. energy: -0.750 local terms energy: -106.028057 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: 8.697 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: 15 Temperature: 0.900000 Total energy: -376.636877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.636877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.636877 (E_RNA) where: Base-Base interactions energy: -182.642 where: short stacking energy: -131.436 Base-Backbone interact. energy: 0.941 local terms energy: -194.934959 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -372.594743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594743 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -128.257 Base-Backbone interact. energy: 0.949 local terms energy: -173.761666 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -339.760897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.760897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.760897 (E_RNA) where: Base-Base interactions energy: -169.107 where: short stacking energy: -112.304 Base-Backbone interact. energy: 0.238 local terms energy: -172.246470 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -286.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.501422 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -83.504 Base-Backbone interact. energy: 2.480 local terms energy: -159.577563 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -15.140 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -227.240070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.240070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.240070 (E_RNA) where: Base-Base interactions energy: -82.006 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.187 local terms energy: -145.047101 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -237.058275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.058275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.058275 (E_RNA) where: Base-Base interactions energy: -104.106 where: short stacking energy: -69.585 Base-Backbone interact. energy: 0.141 local terms energy: -133.093058 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -181.125514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.125514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.125514 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -52.444 Base-Backbone interact. energy: -1.454 local terms energy: -124.684100 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -164.789386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.789386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.789386 (E_RNA) where: Base-Base interactions energy: -41.065 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.283 local terms energy: -123.441809 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: 8.274 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -160.142453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.142453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.142453 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -37.825 Base-Backbone interact. energy: 1.655 local terms energy: -121.255500 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: 10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -145.393379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.393379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.393379 (E_RNA) where: Base-Base interactions energy: -40.075 where: short stacking energy: -40.075 Base-Backbone interact. energy: -0.465 local terms energy: -105.368826 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: 14.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -382.340511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.340511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.340511 (E_RNA) where: Base-Base interactions energy: -202.164 where: short stacking energy: -118.706 Base-Backbone interact. energy: 0.893 local terms energy: -181.068778 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -362.812152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.812152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.812152 (E_RNA) where: Base-Base interactions energy: -180.430 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.967 local terms energy: -181.414360 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -275.871571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.871571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871571 (E_RNA) where: Base-Base interactions energy: -126.327 where: short stacking energy: -92.415 Base-Backbone interact. energy: 0.134 local terms energy: -150.658000 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -288.173858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.173858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.173858 (E_RNA) where: Base-Base interactions energy: -124.620 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.327 local terms energy: -164.252923 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -205.236791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.236791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.236791 (E_RNA) where: Base-Base interactions energy: -58.383 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.049 local terms energy: -146.804870 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -2.003 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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -233.751106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.751106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.751106 (E_RNA) where: Base-Base interactions energy: -90.252 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.291 local terms energy: -143.207861 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -189.860376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.860376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.860376 (E_RNA) where: Base-Base interactions energy: -59.970 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.785 local terms energy: -129.609595 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -167.331695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.331695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.331695 (E_RNA) where: Base-Base interactions energy: -63.835 where: short stacking energy: -50.075 Base-Backbone interact. energy: -0.414 local terms energy: -105.676288 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: 2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -165.503661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.503661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.503661 (E_RNA) where: Base-Base interactions energy: -54.313 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.630 local terms energy: -111.320554 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -152.568513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.568513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.568513 (E_RNA) where: Base-Base interactions energy: -48.961 where: short stacking energy: -34.470 Base-Backbone interact. energy: 0.577 local terms energy: -104.913457 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: 9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -393.239158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.239158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.239158 (E_RNA) where: Base-Base interactions energy: -207.175 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.231 local terms energy: -185.833255 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -33.320 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -345.423674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.423674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.423674 (E_RNA) where: Base-Base interactions energy: -161.553 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.512 local terms energy: -183.358414 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -31.832 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -280.278000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.278000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.278000 (E_RNA) where: Base-Base interactions energy: -121.604 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.107 local terms energy: -158.566960 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -18.467 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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -306.367706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.367706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.367706 (E_RNA) where: Base-Base interactions energy: -156.617 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.017 local terms energy: -152.150498 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -213.981649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.981649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.981649 (E_RNA) where: Base-Base interactions energy: -72.097 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.358 local terms energy: -141.657508 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -27.764 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: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -186.460787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.460787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.460787 (E_RNA) where: Base-Base interactions energy: -57.479 where: short stacking energy: -44.925 Base-Backbone interact. energy: -0.314 local terms energy: -129.490873 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -26.846 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: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -174.274565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.274565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.274565 (E_RNA) where: Base-Base interactions energy: -47.297 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.458 local terms energy: -126.519976 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: 2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -178.832442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.832442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.832442 (E_RNA) where: Base-Base interactions energy: -49.671 where: short stacking energy: -32.009 Base-Backbone interact. energy: -0.133 local terms energy: -129.028432 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -158.256656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.256656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.256656 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.627 local terms energy: -115.366753 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: 6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -161.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.512639 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -44.105 Base-Backbone interact. energy: -0.999 local terms energy: -113.235713 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -423.777439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.777439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.777439 (E_RNA) where: Base-Base interactions energy: -226.920 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.199 local terms energy: -196.657958 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.691062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.691062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.691062 (E_RNA) where: Base-Base interactions energy: -174.640 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.145 local terms energy: -185.158694 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -30.153 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: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -245.053938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.053938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053938 (E_RNA) where: Base-Base interactions energy: -92.107 where: short stacking energy: -82.090 Base-Backbone interact. energy: -1.087 local terms energy: -152.723132 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -321.489999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.489999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.489999 (E_RNA) where: Base-Base interactions energy: -159.335 where: short stacking energy: -98.357 Base-Backbone interact. energy: 1.414 local terms energy: -163.568755 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -225.135633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.135633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.135633 (E_RNA) where: Base-Base interactions energy: -86.477 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.344 local terms energy: -141.978350 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -182.024631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.024631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.024631 (E_RNA) where: Base-Base interactions energy: -49.766 where: short stacking energy: -45.411 Base-Backbone interact. energy: 0.712 local terms energy: -133.417959 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -177.221881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.221881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.221881 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -43.428 Base-Backbone interact. energy: 1.169 local terms energy: -118.541225 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: 13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -168.269373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.269373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.269373 (E_RNA) where: Base-Base interactions energy: -48.173 where: short stacking energy: -48.173 Base-Backbone interact. energy: -0.229 local terms energy: -122.055963 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -164.447787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.447787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.447787 (E_RNA) where: Base-Base interactions energy: -41.540 where: short stacking energy: -37.874 Base-Backbone interact. energy: -0.780 local terms energy: -122.409930 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: 6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -147.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.506942 (E_RNA) where: Base-Base interactions energy: -36.606 where: short stacking energy: -35.226 Base-Backbone interact. energy: -0.616 local terms energy: -110.284479 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: 5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -408.794827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.794827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794827 (E_RNA) where: Base-Base interactions energy: -228.397 where: short stacking energy: -129.551 Base-Backbone interact. energy: 0.466 local terms energy: -180.863937 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -338.762239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.762239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762239 (E_RNA) where: Base-Base interactions energy: -158.781 where: short stacking energy: -112.580 Base-Backbone interact. energy: 0.277 local terms energy: -181.690508 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -278.074370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.074370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.074370 (E_RNA) where: Base-Base interactions energy: -114.464 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.363 local terms energy: -163.247100 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -16.168 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -307.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.424671 (E_RNA) where: Base-Base interactions energy: -140.759 where: short stacking energy: -90.632 Base-Backbone interact. energy: 1.112 local terms energy: -167.778093 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -14.283 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -210.117035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.117035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.117035 (E_RNA) where: Base-Base interactions energy: -71.406 where: short stacking energy: -57.941 Base-Backbone interact. energy: -0.272 local terms energy: -138.438921 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -185.532800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.532800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.532800 (E_RNA) where: Base-Base interactions energy: -52.375 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.548 local terms energy: -132.609283 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: 1.465 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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -185.841687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.841687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.841687 (E_RNA) where: Base-Base interactions energy: -57.794 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.364 local terms energy: -127.683729 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: 6.864 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -164.430103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.430103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.430103 (E_RNA) where: Base-Base interactions energy: -45.314 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.212 local terms energy: -119.527845 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: 7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -165.321670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.321670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.321670 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -51.090 Base-Backbone interact. energy: -0.301 local terms energy: -106.585262 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -152.085092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.085092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.085092 (E_RNA) where: Base-Base interactions energy: -41.700 where: short stacking energy: -41.801 Base-Backbone interact. energy: -0.252 local terms energy: -110.133320 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: 6.015 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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -371.884596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.884596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.884596 (E_RNA) where: Base-Base interactions energy: -205.466 where: short stacking energy: -126.278 Base-Backbone interact. energy: 1.998 local terms energy: -169.059301 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -323.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.191958 (E_RNA) where: Base-Base interactions energy: -147.887 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.861 local terms energy: -174.473569 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -292.621625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.621625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.621625 (E_RNA) where: Base-Base interactions energy: -127.495 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.251 local terms energy: -164.875554 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -240.619473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.619473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.619473 (E_RNA) where: Base-Base interactions energy: -75.908 where: short stacking energy: -73.558 Base-Backbone interact. energy: -0.850 local terms energy: -163.860961 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -205.311035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.311035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.311035 (E_RNA) where: Base-Base interactions energy: -78.440 where: short stacking energy: -49.049 Base-Backbone interact. energy: 1.823 local terms energy: -128.944730 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -10.023 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: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -204.252795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.252795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.252795 (E_RNA) where: Base-Base interactions energy: -65.945 where: short stacking energy: -52.545 Base-Backbone interact. energy: 0.565 local terms energy: -138.873709 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -183.877234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.877234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.877234 (E_RNA) where: Base-Base interactions energy: -66.481 where: short stacking energy: -63.356 Base-Backbone interact. energy: 2.223 local terms energy: -120.137711 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -22.165 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: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -161.339591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.339591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.339591 (E_RNA) where: Base-Base interactions energy: -42.739 where: short stacking energy: -37.754 Base-Backbone interact. energy: -0.427 local terms energy: -118.173402 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: 5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -163.726314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.726314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.726314 (E_RNA) where: Base-Base interactions energy: -39.561 where: short stacking energy: -31.023 Base-Backbone interact. energy: 1.075 local terms energy: -125.241047 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -158.938186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.938186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.938186 (E_RNA) where: Base-Base interactions energy: -54.198 where: short stacking energy: -48.371 Base-Backbone interact. energy: 0.897 local terms energy: -105.637114 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -384.953923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.953923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.953923 (E_RNA) where: Base-Base interactions energy: -198.005 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.545 local terms energy: -186.403995 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -330.672871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.672871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.672871 (E_RNA) where: Base-Base interactions energy: -164.612 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.314 local terms energy: -165.747546 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -22.733 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: 21 Temperature: 1.000000 Total energy: -296.595232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.595232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.595232 (E_RNA) where: Base-Base interactions energy: -128.536 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.387 local terms energy: -167.672065 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -251.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.170593 (E_RNA) where: Base-Base interactions energy: -91.967 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.364 local terms energy: -158.839341 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -213.646127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.646127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.646127 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -57.760 Base-Backbone interact. energy: 0.157 local terms energy: -143.765754 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -177.418137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.418137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.418137 (E_RNA) where: Base-Base interactions energy: -47.654 where: short stacking energy: -46.615 Base-Backbone interact. energy: -0.447 local terms energy: -129.431113 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: 3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -177.358354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.358354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.358354 (E_RNA) where: Base-Base interactions energy: -48.059 where: short stacking energy: -39.937 Base-Backbone interact. energy: -0.797 local terms energy: -128.501920 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -181.676352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.676352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.676352 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -48.140 Base-Backbone interact. energy: 0.862 local terms energy: -117.686209 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -157.997262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.997262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.997262 (E_RNA) where: Base-Base interactions energy: -37.223 where: short stacking energy: -34.357 Base-Backbone interact. energy: -0.738 local terms energy: -120.141377 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -161.015421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.015421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.015421 (E_RNA) where: Base-Base interactions energy: -45.175 where: short stacking energy: -33.393 Base-Backbone interact. energy: 0.526 local terms energy: -116.366684 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.466 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -465.715240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.715240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.715240 (E_RNA) where: Base-Base interactions energy: -283.490 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.116 local terms energy: -182.906635 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -358.918418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.918418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.918418 (E_RNA) where: Base-Base interactions energy: -198.669 where: short stacking energy: -105.533 Base-Backbone interact. energy: 0.154 local terms energy: -160.403140 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -282.805658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.805658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.805658 (E_RNA) where: Base-Base interactions energy: -128.828 where: short stacking energy: -79.780 Base-Backbone interact. energy: 1.050 local terms energy: -155.028245 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -28.417 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -228.934065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.934065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.934065 (E_RNA) where: Base-Base interactions energy: -79.420 where: short stacking energy: -74.234 Base-Backbone interact. energy: -0.945 local terms energy: -148.569439 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -6.341 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -191.244165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.244165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.244165 (E_RNA) where: Base-Base interactions energy: -53.791 where: short stacking energy: -50.548 Base-Backbone interact. energy: 0.336 local terms energy: -137.789261 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -195.244975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.244975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.244975 (E_RNA) where: Base-Base interactions energy: -60.767 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.100 local terms energy: -134.936211 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -196.216201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.216201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.216201 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -52.334 Base-Backbone interact. energy: -0.393 local terms energy: -131.775306 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -173.828904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.828904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.828904 (E_RNA) where: Base-Base interactions energy: -64.127 where: short stacking energy: -56.873 Base-Backbone interact. energy: 1.431 local terms energy: -111.133350 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: 2.377 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -153.141987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.141987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.141987 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -21.419 Base-Backbone interact. energy: -1.111 local terms energy: -113.135375 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: 13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -144.747807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.747807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.747807 (E_RNA) where: Base-Base interactions energy: -50.952 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.556 local terms energy: -95.071889 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -439.391486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.391486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.391486 (E_RNA) where: Base-Base interactions energy: -254.834 where: short stacking energy: -133.095 Base-Backbone interact. energy: 1.359 local terms energy: -187.581699 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -364.526501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.526501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.526501 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.188 local terms energy: -159.368116 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -299.417968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.417968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.417968 (E_RNA) where: Base-Base interactions energy: -129.293 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.557 local terms energy: -169.567608 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -215.206327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206327 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -63.248 Base-Backbone interact. energy: -0.286 local terms energy: -135.024142 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -210.340121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.340121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.340121 (E_RNA) where: Base-Base interactions energy: -68.101 where: short stacking energy: -69.001 Base-Backbone interact. energy: 1.014 local terms energy: -144.378052 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -198.817566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.817566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.817566 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -64.355 Base-Backbone interact. energy: 1.892 local terms energy: -137.483332 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -182.790398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.790398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.790398 (E_RNA) where: Base-Base interactions energy: -50.358 where: short stacking energy: -43.860 Base-Backbone interact. energy: 0.627 local terms energy: -133.515985 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -205.798467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.798467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.798467 (E_RNA) where: Base-Base interactions energy: -67.073 where: short stacking energy: -57.635 Base-Backbone interact. energy: -0.291 local terms energy: -138.680164 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -155.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.571429 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -38.899 Base-Backbone interact. energy: -0.886 local terms energy: -112.201774 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: 9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -152.495896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.495896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.495896 (E_RNA) where: Base-Base interactions energy: -40.825 where: short stacking energy: -39.094 Base-Backbone interact. energy: -0.573 local terms energy: -111.098049 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -436.521086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.521086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.521086 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.318 local terms energy: -189.468582 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -408.084480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.084480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.084480 (E_RNA) where: Base-Base interactions energy: -224.209 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.649 local terms energy: -183.225922 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -34.787 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: 24 Temperature: 1.000000 Total energy: -310.010382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.010382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.010382 (E_RNA) where: Base-Base interactions energy: -134.132 where: short stacking energy: -92.022 Base-Backbone interact. energy: -1.307 local terms energy: -174.571316 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -15.685 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -254.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.940059 (E_RNA) where: Base-Base interactions energy: -102.748 where: short stacking energy: -75.177 Base-Backbone interact. energy: -0.817 local terms energy: -151.375241 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -219.715424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.715424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.715424 (E_RNA) where: Base-Base interactions energy: -81.140 where: short stacking energy: -78.077 Base-Backbone interact. energy: -0.817 local terms energy: -138.289079 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -190.171019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.171019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.171019 (E_RNA) where: Base-Base interactions energy: -65.105 where: short stacking energy: -51.694 Base-Backbone interact. energy: 1.278 local terms energy: -126.344301 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -203.430257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.430257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.430257 (E_RNA) where: Base-Base interactions energy: -58.190 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.072 local terms energy: -145.168362 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -169.835569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.835569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.835569 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -48.146 Base-Backbone interact. energy: 2.547 local terms energy: -120.343520 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: 4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -165.328614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.328614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.328614 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.338 local terms energy: -113.497967 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: 6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -156.323529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.323529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.323529 (E_RNA) where: Base-Base interactions energy: -38.319 where: short stacking energy: -34.119 Base-Backbone interact. energy: 1.000 local terms energy: -119.004682 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -17.279 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -442.619980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.619980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.619980 (E_RNA) where: Base-Base interactions energy: -243.075 where: short stacking energy: -130.310 Base-Backbone interact. energy: -0.215 local terms energy: -199.329289 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -32.988 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -386.202392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.202392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.202392 (E_RNA) where: Base-Base interactions energy: -213.818 where: short stacking energy: -116.932 Base-Backbone interact. energy: 0.762 local terms energy: -174.176582 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -290.865565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.865565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.865565 (E_RNA) where: Base-Base interactions energy: -127.926 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.739 local terms energy: -163.154989 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -239.958637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.958637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.958637 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -81.057 Base-Backbone interact. energy: 0.209 local terms energy: -159.111131 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -226.040848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.040848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.040848 (E_RNA) where: Base-Base interactions energy: -83.297 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.627 local terms energy: -142.116889 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -197.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.363746 (E_RNA) where: Base-Base interactions energy: -58.825 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.734 local terms energy: -137.804358 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -183.693761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.693761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.693761 (E_RNA) where: Base-Base interactions energy: -70.100 where: short stacking energy: -58.902 Base-Backbone interact. energy: 1.449 local terms energy: -120.668801 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -176.334268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.334268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.334268 (E_RNA) where: Base-Base interactions energy: -63.205 where: short stacking energy: -58.392 Base-Backbone interact. energy: -1.053 local terms energy: -112.958196 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -163.151521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.151521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.151521 (E_RNA) where: Base-Base interactions energy: -36.007 where: short stacking energy: -34.913 Base-Backbone interact. energy: -0.926 local terms energy: -129.014432 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: 8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -168.208851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.208851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.208851 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.113 local terms energy: -125.201888 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: 6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -445.277183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.277183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.277183 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.174 local terms energy: -177.618250 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -390.265878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.265878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265878 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.059 local terms energy: -185.558028 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -298.455316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.455316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.455316 (E_RNA) where: Base-Base interactions energy: -137.904 where: short stacking energy: -102.419 Base-Backbone interact. energy: -0.238 local terms energy: -160.313560 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -227.105210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.105210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.105210 (E_RNA) where: Base-Base interactions energy: -85.765 where: short stacking energy: -69.487 Base-Backbone interact. energy: -0.217 local terms energy: -141.123216 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -220.289992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.289992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.289992 (E_RNA) where: Base-Base interactions energy: -75.121 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.655 local terms energy: -144.513295 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -207.008896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.008896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.008896 (E_RNA) where: Base-Base interactions energy: -83.521 where: short stacking energy: -65.190 Base-Backbone interact. energy: 1.534 local terms energy: -125.196545 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -187.558371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.558371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.558371 (E_RNA) where: Base-Base interactions energy: -48.701 where: short stacking energy: -40.876 Base-Backbone interact. energy: -0.449 local terms energy: -138.408029 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: 3.468 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -187.966817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.966817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.966817 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.205 local terms energy: -139.942224 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -23.955 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -162.800323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.800323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.800323 (E_RNA) where: Base-Base interactions energy: -44.238 where: short stacking energy: -41.164 Base-Backbone interact. energy: -0.762 local terms energy: -119.115622 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -152.638115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.638115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.638115 (E_RNA) where: Base-Base interactions energy: -58.146 where: short stacking energy: -50.162 Base-Backbone interact. energy: 1.130 local terms energy: -95.764038 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: 4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -452.455163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.455163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.455163 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.177 local terms energy: -181.576884 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -33.504 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -358.872424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.872424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.872424 (E_RNA) where: Base-Base interactions energy: -181.769 where: short stacking energy: -116.477 Base-Backbone interact. energy: 0.790 local terms energy: -177.893974 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -296.186912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.186912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.186912 (E_RNA) where: Base-Base interactions energy: -134.563 where: short stacking energy: -81.222 Base-Backbone interact. energy: 0.248 local terms energy: -161.871958 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -14.730 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -225.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.072301 (E_RNA) where: Base-Base interactions energy: -74.009 where: short stacking energy: -64.515 Base-Backbone interact. energy: -1.104 local terms energy: -150.816997 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -209.791088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.791088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.791088 (E_RNA) where: Base-Base interactions energy: -63.812 where: short stacking energy: -58.291 Base-Backbone interact. energy: -1.166 local terms energy: -144.813410 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -197.494616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.494616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.494616 (E_RNA) where: Base-Base interactions energy: -77.896 where: short stacking energy: -40.100 Base-Backbone interact. energy: -0.393 local terms energy: -119.850234 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -192.528053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.528053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.528053 (E_RNA) where: Base-Base interactions energy: -56.069 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.689 local terms energy: -135.769254 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: 12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -176.611333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.611333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.611333 (E_RNA) where: Base-Base interactions energy: -54.580 where: short stacking energy: -45.757 Base-Backbone interact. energy: -1.492 local terms energy: -120.539439 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -172.907022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.907022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.907022 (E_RNA) where: Base-Base interactions energy: -60.644 where: short stacking energy: -60.644 Base-Backbone interact. energy: -0.317 local terms energy: -112.573605 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: 3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -160.140331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.140331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.140331 (E_RNA) where: Base-Base interactions energy: -46.660 where: short stacking energy: -43.166 Base-Backbone interact. energy: 0.862 local terms energy: -117.540344 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -459.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280123 (E_RNA) where: Base-Base interactions energy: -277.762 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.010 local terms energy: -181.508207 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -387.675922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.675922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.675922 (E_RNA) where: Base-Base interactions energy: -212.705 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.322 local terms energy: -174.648899 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -302.277901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.277901 (E_RNA) where: Base-Base interactions energy: -147.343 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.030 local terms energy: -154.905717 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -230.362933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.362933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.362933 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -85.525 Base-Backbone interact. energy: 1.309 local terms energy: -144.437370 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -209.252904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.252904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.252904 (E_RNA) where: Base-Base interactions energy: -62.556 where: short stacking energy: -61.890 Base-Backbone interact. energy: 0.181 local terms energy: -146.878533 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -226.231367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.231367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.231367 (E_RNA) where: Base-Base interactions energy: -89.583 where: short stacking energy: -57.323 Base-Backbone interact. energy: 1.881 local terms energy: -138.528824 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: 4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -189.126609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.126609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.126609 (E_RNA) where: Base-Base interactions energy: -55.264 where: short stacking energy: -50.109 Base-Backbone interact. energy: 2.145 local terms energy: -136.007972 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -179.397670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.397670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.397670 (E_RNA) where: Base-Base interactions energy: -73.086 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.200 local terms energy: -106.112213 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: 6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -162.623705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.623705 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -29.736 Base-Backbone interact. energy: 0.315 local terms energy: -121.967041 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: 11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -146.872002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.872002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.872002 (E_RNA) where: Base-Base interactions energy: -36.103 where: short stacking energy: -35.742 Base-Backbone interact. energy: 0.746 local terms energy: -113.664157 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -471.946813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946813 (E_RNA) where: Base-Base interactions energy: -283.631 where: short stacking energy: -134.900 Base-Backbone interact. energy: -1.451 local terms energy: -186.864604 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -413.705782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.705782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.705782 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.031 local terms energy: -175.200520 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -32.192 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: 29 Temperature: 1.000000 Total energy: -308.702962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.702962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.702962 (E_RNA) where: Base-Base interactions energy: -167.766 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.559 local terms energy: -140.813275 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -234.540951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.540951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.540951 (E_RNA) where: Base-Base interactions energy: -88.024 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.314 local terms energy: -146.203293 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -7.642 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -209.231571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.231571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.231571 (E_RNA) where: Base-Base interactions energy: -77.876 where: short stacking energy: -66.036 Base-Backbone interact. energy: -1.079 local terms energy: -130.727965 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -202.786188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.786188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786188 (E_RNA) where: Base-Base interactions energy: -53.879 where: short stacking energy: -53.879 Base-Backbone interact. energy: 1.034 local terms energy: -149.941013 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -198.566323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.566323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.566323 (E_RNA) where: Base-Base interactions energy: -79.323 where: short stacking energy: -57.501 Base-Backbone interact. energy: 1.332 local terms energy: -121.054017 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -184.417420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.417420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.417420 (E_RNA) where: Base-Base interactions energy: -49.507 where: short stacking energy: -48.900 Base-Backbone interact. energy: -2.237 local terms energy: -132.673613 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -158.976146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.976146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.976146 (E_RNA) where: Base-Base interactions energy: -37.571 where: short stacking energy: -32.241 Base-Backbone interact. energy: 3.427 local terms energy: -131.183253 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: 10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -149.188903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.188903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.188903 (E_RNA) where: Base-Base interactions energy: -20.408 where: short stacking energy: -18.249 Base-Backbone interact. energy: -0.486 local terms energy: -128.294560 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -447.582103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.582103 (E_RNA) where: Base-Base interactions energy: -276.915 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.133 local terms energy: -170.534923 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -436.136953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.136953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.136953 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.833 local terms energy: -180.953297 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -27.827 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -316.585512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.585512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.585512 (E_RNA) where: Base-Base interactions energy: -166.314 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.154 local terms energy: -150.118015 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -225.256810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.256810 (E_RNA) where: Base-Base interactions energy: -68.278 where: short stacking energy: -66.384 Base-Backbone interact. energy: 0.537 local terms energy: -157.515310 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -245.871512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.871512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.871512 (E_RNA) where: Base-Base interactions energy: -107.278 where: short stacking energy: -81.122 Base-Backbone interact. energy: 0.975 local terms energy: -139.568133 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -201.381045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.381045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.381045 (E_RNA) where: Base-Base interactions energy: -72.423 where: short stacking energy: -61.618 Base-Backbone interact. energy: -0.684 local terms energy: -128.855445 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -182.376517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.376517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.376517 (E_RNA) where: Base-Base interactions energy: -54.557 where: short stacking energy: -36.027 Base-Backbone interact. energy: -0.051 local terms energy: -129.906703 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -176.917475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.917475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.917475 (E_RNA) where: Base-Base interactions energy: -59.095 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.293 local terms energy: -118.031075 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -148.308329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.308329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.308329 (E_RNA) where: Base-Base interactions energy: -36.413 where: short stacking energy: -34.014 Base-Backbone interact. energy: 2.073 local terms energy: -113.968484 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: 10.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -153.090676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.090676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.090676 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -36.039 Base-Backbone interact. energy: 1.775 local terms energy: -109.221644 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -451.575695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.575695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.575695 (E_RNA) where: Base-Base interactions energy: -265.969 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.339 local terms energy: -185.267305 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -409.158269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.158269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.158269 (E_RNA) where: Base-Base interactions energy: -249.792 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.498 local terms energy: -158.868283 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -338.573569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.573569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.573569 (E_RNA) where: Base-Base interactions energy: -174.670 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.002 local terms energy: -163.901421 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -239.779307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.779307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.779307 (E_RNA) where: Base-Base interactions energy: -93.026 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.233 local terms energy: -146.520486 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -236.081047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.081047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.081047 (E_RNA) where: Base-Base interactions energy: -77.765 where: short stacking energy: -70.228 Base-Backbone interact. energy: 1.199 local terms energy: -159.515340 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -12.108 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -197.908527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.908527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.908527 (E_RNA) where: Base-Base interactions energy: -62.490 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.767 local terms energy: -134.650989 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: 3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -203.569968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.569968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.569968 (E_RNA) where: Base-Base interactions energy: -59.074 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.172 local terms energy: -146.132020 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -157.231084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.231084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.231084 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -40.111 Base-Backbone interact. energy: -0.474 local terms energy: -105.616026 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: 10.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -157.072200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.072200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.072200 (E_RNA) where: Base-Base interactions energy: -37.151 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.519 local terms energy: -119.402250 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: 9.927 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: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -156.284164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.284164 (E_RNA) where: Base-Base interactions energy: -34.345 where: short stacking energy: -32.379 Base-Backbone interact. energy: 0.946 local terms energy: -122.885784 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: 7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -417.526280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.526280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.526280 (E_RNA) where: Base-Base interactions energy: -237.866 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.246 local terms energy: -179.774497 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -414.781075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.781075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.781075 (E_RNA) where: Base-Base interactions energy: -233.306 where: short stacking energy: -135.783 Base-Backbone interact. energy: 1.703 local terms energy: -183.178158 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -317.626179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.626179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.626179 (E_RNA) where: Base-Base interactions energy: -167.941 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.428 local terms energy: -149.257537 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -221.289261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.289261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.289261 (E_RNA) where: Base-Base interactions energy: -74.511 where: short stacking energy: -73.270 Base-Backbone interact. energy: -0.517 local terms energy: -146.261132 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -224.258172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.258172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258172 (E_RNA) where: Base-Base interactions energy: -68.695 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.176 local terms energy: -155.741884 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -208.808501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.808501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.808501 (E_RNA) where: Base-Base interactions energy: -72.034 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.241 local terms energy: -136.946243 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -177.699552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.699552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.699552 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.991 local terms energy: -119.046539 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: 3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -177.925401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.925401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.925401 (E_RNA) where: Base-Base interactions energy: -46.880 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.597 local terms energy: -130.448712 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -185.588913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.588913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.588913 (E_RNA) where: Base-Base interactions energy: -64.585 where: short stacking energy: -43.092 Base-Backbone interact. energy: -0.117 local terms energy: -121.515558 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -161.863637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.863637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.863637 (E_RNA) where: Base-Base interactions energy: -58.001 where: short stacking energy: -53.671 Base-Backbone interact. energy: -0.646 local terms energy: -103.216458 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: 3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -433.823207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.823207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.823207 (E_RNA) where: Base-Base interactions energy: -244.626 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.047 local terms energy: -189.150065 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -30.171 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -419.049846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.049846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.049846 (E_RNA) where: Base-Base interactions energy: -239.519 where: short stacking energy: -128.833 Base-Backbone interact. energy: 0.781 local terms energy: -180.312395 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -312.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.287972 (E_RNA) where: Base-Base interactions energy: -154.761 where: short stacking energy: -81.422 Base-Backbone interact. energy: 0.148 local terms energy: -157.674135 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -255.722734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.722734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.722734 (E_RNA) where: Base-Base interactions energy: -113.321 where: short stacking energy: -76.767 Base-Backbone interact. energy: 1.628 local terms energy: -144.029176 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -209.214823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.214823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.214823 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -64.738 Base-Backbone interact. energy: -0.570 local terms energy: -142.535779 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -193.067170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.067170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067170 (E_RNA) where: Base-Base interactions energy: -56.975 where: short stacking energy: -54.565 Base-Backbone interact. energy: 0.178 local terms energy: -136.271034 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -208.707620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.707620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.707620 (E_RNA) where: Base-Base interactions energy: -72.845 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.319 local terms energy: -135.543326 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -170.216146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.216146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.216146 (E_RNA) where: Base-Base interactions energy: -58.033 where: short stacking energy: -42.990 Base-Backbone interact. energy: 1.045 local terms energy: -113.228482 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: 5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -167.392621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.392621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.392621 (E_RNA) where: Base-Base interactions energy: -52.302 where: short stacking energy: -45.556 Base-Backbone interact. energy: -0.508 local terms energy: -114.582384 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: 7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -152.029533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.029533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.029533 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -35.899 Base-Backbone interact. energy: -0.408 local terms energy: -115.009659 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: 5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -448.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.500126 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.215 local terms energy: -188.934446 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -404.534759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.534759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.534759 (E_RNA) where: Base-Base interactions energy: -235.463 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.027 local terms energy: -169.044938 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -382.875595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.875595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.875595 (E_RNA) where: Base-Base interactions energy: -210.285 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.502 local terms energy: -172.089215 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -249.850020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.850020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.850020 (E_RNA) where: Base-Base interactions energy: -96.223 where: short stacking energy: -60.243 Base-Backbone interact. energy: 0.626 local terms energy: -154.252408 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -26.562 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -237.575348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.575348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.575348 (E_RNA) where: Base-Base interactions energy: -99.040 where: short stacking energy: -82.858 Base-Backbone interact. energy: 0.265 local terms energy: -139.061090 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -27.502 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: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -190.542203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.542203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.542203 (E_RNA) where: Base-Base interactions energy: -54.310 where: short stacking energy: -54.628 Base-Backbone interact. energy: -0.285 local terms energy: -135.972260 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -212.050043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.050043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.050043 (E_RNA) where: Base-Base interactions energy: -80.060 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.114 local terms energy: -131.876180 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -177.361531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.361531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.361531 (E_RNA) where: Base-Base interactions energy: -49.501 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.433 local terms energy: -127.428021 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -163.394767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.394767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.394767 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -53.730 Base-Backbone interact. energy: -0.245 local terms energy: -108.422528 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -171.097081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.097081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.097081 (E_RNA) where: Base-Base interactions energy: -57.404 where: short stacking energy: -47.582 Base-Backbone interact. energy: 0.425 local terms energy: -114.118914 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: 5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -443.333164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.333164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.333164 (E_RNA) where: Base-Base interactions energy: -249.351 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.017 local terms energy: -193.965223 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -30.010 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -430.389861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.389861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.389861 (E_RNA) where: Base-Base interactions energy: -247.151 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.020 local terms energy: -183.752275 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -424.281972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.281972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.281972 (E_RNA) where: Base-Base interactions energy: -260.321 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.737 local terms energy: -164.294916 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -255.281358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.281358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.281358 (E_RNA) where: Base-Base interactions energy: -103.297 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.961 local terms energy: -151.734839 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -208.326562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.326562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.326562 (E_RNA) where: Base-Base interactions energy: -71.672 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.302 local terms energy: -136.352307 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -234.597913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.597913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.597913 (E_RNA) where: Base-Base interactions energy: -99.723 where: short stacking energy: -60.225 Base-Backbone interact. energy: -1.130 local terms energy: -133.744566 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -187.845792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.845792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.845792 (E_RNA) where: Base-Base interactions energy: -52.776 where: short stacking energy: -46.262 Base-Backbone interact. energy: -1.588 local terms energy: -133.481831 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -175.646252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.646252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.646252 (E_RNA) where: Base-Base interactions energy: -52.942 where: short stacking energy: -52.064 Base-Backbone interact. energy: 1.370 local terms energy: -124.074952 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.502 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -147.377445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.377445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.377445 (E_RNA) where: Base-Base interactions energy: -55.058 where: short stacking energy: -41.020 Base-Backbone interact. energy: 1.683 local terms energy: -94.002834 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: 5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -161.102165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.102165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.102165 (E_RNA) where: Base-Base interactions energy: -54.930 where: short stacking energy: -27.569 Base-Backbone interact. energy: -0.482 local terms energy: -106.424153 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: 17.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -488.573673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.573673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.573673 (E_RNA) where: Base-Base interactions energy: -296.161 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.100 local terms energy: -192.313245 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -39.107 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -430.057555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.057555 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -124.792 Base-Backbone interact. energy: 0.950 local terms energy: -176.215028 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -406.973429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.973429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.973429 (E_RNA) where: Base-Base interactions energy: -236.207 where: short stacking energy: -119.956 Base-Backbone interact. energy: 2.603 local terms energy: -173.369120 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -293.806398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.806398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.806398 (E_RNA) where: Base-Base interactions energy: -136.107 where: short stacking energy: -93.267 Base-Backbone interact. energy: -0.384 local terms energy: -159.648026 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -242.055742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055742 (E_RNA) where: Base-Base interactions energy: -112.384 where: short stacking energy: -69.554 Base-Backbone interact. energy: 0.212 local terms energy: -129.883596 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -205.733228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.733228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.733228 (E_RNA) where: Base-Base interactions energy: -65.558 where: short stacking energy: -57.525 Base-Backbone interact. energy: -1.204 local terms energy: -138.971100 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -198.753759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.753759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.753759 (E_RNA) where: Base-Base interactions energy: -74.145 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.257 local terms energy: -125.236093 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -160.773411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.773411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.773411 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -40.015 Base-Backbone interact. energy: -0.108 local terms energy: -116.692806 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: 10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -161.508770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.508770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.508770 (E_RNA) where: Base-Base interactions energy: -43.929 where: short stacking energy: -36.509 Base-Backbone interact. energy: 1.781 local terms energy: -119.360725 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -149.813597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.813597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.813597 (E_RNA) where: Base-Base interactions energy: -42.633 where: short stacking energy: -39.358 Base-Backbone interact. energy: -0.416 local terms energy: -107.309258 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 14.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -461.247351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.247351 (E_RNA) where: Base-Base interactions energy: -274.990 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.430 local terms energy: -185.826966 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -415.792881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.792881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.792881 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.533 local terms energy: -180.962970 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -413.457286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.457286 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.553 local terms energy: -186.190644 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -279.819909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.819909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.819909 (E_RNA) where: Base-Base interactions energy: -123.775 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.286 local terms energy: -155.800387 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -255.435620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.435620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.435620 (E_RNA) where: Base-Base interactions energy: -103.216 where: short stacking energy: -65.156 Base-Backbone interact. energy: 0.147 local terms energy: -152.366821 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -6.069 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -221.479416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.479416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.479416 (E_RNA) where: Base-Base interactions energy: -84.077 where: short stacking energy: -72.748 Base-Backbone interact. energy: -1.698 local terms energy: -135.704411 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -173.595073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.595073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.595073 (E_RNA) where: Base-Base interactions energy: -55.810 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.725 local terms energy: -117.060173 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.915 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -161.845563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.845563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.845563 (E_RNA) where: Base-Base interactions energy: -40.656 where: short stacking energy: -40.656 Base-Backbone interact. energy: -0.352 local terms energy: -121.932555 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -160.410700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.410700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.410700 (E_RNA) where: Base-Base interactions energy: -30.828 where: short stacking energy: -30.828 Base-Backbone interact. energy: 1.176 local terms energy: -131.046282 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -166.890402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.890402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.890402 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.202 local terms energy: -117.250902 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -462.549531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.549531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549531 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.543 local terms energy: -189.709270 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -26.320 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -414.296039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.296039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.296039 (E_RNA) where: Base-Base interactions energy: -241.164 where: short stacking energy: -135.660 Base-Backbone interact. energy: 1.508 local terms energy: -177.004947 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -388.118259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.118259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.118259 (E_RNA) where: Base-Base interactions energy: -221.019 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.220 local terms energy: -166.878729 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -271.137954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.137954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.137954 (E_RNA) where: Base-Base interactions energy: -125.492 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.081 local terms energy: -147.334454 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -222.338203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.338203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.338203 (E_RNA) where: Base-Base interactions energy: -87.448 where: short stacking energy: -61.934 Base-Backbone interact. energy: -0.490 local terms energy: -134.400589 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -8.189 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -236.119339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.119339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.119339 (E_RNA) where: Base-Base interactions energy: -105.658 where: short stacking energy: -70.864 Base-Backbone interact. energy: 0.351 local terms energy: -130.812386 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -195.364761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.364761 (E_RNA) where: Base-Base interactions energy: -66.189 where: short stacking energy: -53.861 Base-Backbone interact. energy: 0.158 local terms energy: -129.333642 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -171.481645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.481645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.481645 (E_RNA) where: Base-Base interactions energy: -48.053 where: short stacking energy: -47.687 Base-Backbone interact. energy: -0.453 local terms energy: -123.254459 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: 2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -158.755856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.755856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.755856 (E_RNA) where: Base-Base interactions energy: -40.371 where: short stacking energy: -36.778 Base-Backbone interact. energy: -1.122 local terms energy: -117.263787 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: 6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -156.407306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.407306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.407306 (E_RNA) where: Base-Base interactions energy: -51.744 where: short stacking energy: -46.249 Base-Backbone interact. energy: -0.335 local terms energy: -105.573886 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -465.658834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.658834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.658834 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.254 local terms energy: -184.861808 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -402.519238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.519238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.519238 (E_RNA) where: Base-Base interactions energy: -232.417 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.200 local terms energy: -169.902561 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -374.716371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.716371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716371 (E_RNA) where: Base-Base interactions energy: -203.375 where: short stacking energy: -101.117 Base-Backbone interact. energy: 0.007 local terms energy: -171.348478 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -25.064 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: 39 Temperature: 1.050000 Total energy: -274.061123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.061123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.061123 (E_RNA) where: Base-Base interactions energy: -130.373 where: short stacking energy: -92.683 Base-Backbone interact. energy: 0.482 local terms energy: -145.699285 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -205.463381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.463381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.463381 (E_RNA) where: Base-Base interactions energy: -68.149 where: short stacking energy: -48.051 Base-Backbone interact. energy: 0.115 local terms energy: -137.896607 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -24.199 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: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -233.634489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.634489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.634489 (E_RNA) where: Base-Base interactions energy: -103.376 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.334 local terms energy: -129.924351 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: 2.374 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -188.534572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.534572 (E_RNA) where: Base-Base interactions energy: -60.077 where: short stacking energy: -52.758 Base-Backbone interact. energy: -0.397 local terms energy: -128.060667 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -3.881 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -169.021511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.021511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.021511 (E_RNA) where: Base-Base interactions energy: -55.748 where: short stacking energy: -43.776 Base-Backbone interact. energy: -0.430 local terms energy: -114.405016 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -22.342 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: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -152.754658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.754658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.754658 (E_RNA) where: Base-Base interactions energy: -49.169 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.683 local terms energy: -102.902498 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: 5.672 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: 39 Temperature: 1.350000 Total energy: -149.684007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.684007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.684007 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -26.407 Base-Backbone interact. energy: -0.250 local terms energy: -109.175333 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: 7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -477.516653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.516653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.516653 (E_RNA) where: Base-Base interactions energy: -271.982 where: short stacking energy: -132.566 Base-Backbone interact. energy: -2.913 local terms energy: -202.621619 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -28.997 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -409.878886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.878886 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.549 local terms energy: -178.942146 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -25.325 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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -396.196248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.196248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.196248 (E_RNA) where: Base-Base interactions energy: -230.215 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.112 local terms energy: -165.869430 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -264.824782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.824782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.824782 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.267 local terms energy: -149.753800 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -268.716436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.716436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.716436 (E_RNA) where: Base-Base interactions energy: -123.382 where: short stacking energy: -66.355 Base-Backbone interact. energy: 1.008 local terms energy: -146.355518 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -202.438346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438346 (E_RNA) where: Base-Base interactions energy: -73.789 where: short stacking energy: -47.778 Base-Backbone interact. energy: 5.523 local terms energy: -134.172195 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -193.424896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.424896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.424896 (E_RNA) where: Base-Base interactions energy: -62.918 where: short stacking energy: -61.887 Base-Backbone interact. energy: 0.894 local terms energy: -131.401409 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -176.198416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.198416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.198416 (E_RNA) where: Base-Base interactions energy: -58.678 where: short stacking energy: -47.700 Base-Backbone interact. energy: -1.009 local terms energy: -116.512087 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -154.064467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.064467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.064467 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -44.461 Base-Backbone interact. energy: 1.846 local terms energy: -108.704216 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: 6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -171.925263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.925263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.925263 (E_RNA) where: Base-Base interactions energy: -50.319 where: short stacking energy: -47.152 Base-Backbone interact. energy: 0.644 local terms energy: -122.250710 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -456.588437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.588437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.588437 (E_RNA) where: Base-Base interactions energy: -270.965 where: short stacking energy: -131.391 Base-Backbone interact. energy: 0.108 local terms energy: -185.754919 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -400.096194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.096194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.096194 (E_RNA) where: Base-Base interactions energy: -222.220 where: short stacking energy: -105.615 Base-Backbone interact. energy: -0.256 local terms energy: -177.620664 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -407.185634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.185634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.185634 (E_RNA) where: Base-Base interactions energy: -232.665 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.427 local terms energy: -174.093095 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -275.008205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.008205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.008205 (E_RNA) where: Base-Base interactions energy: -125.454 where: short stacking energy: -75.278 Base-Backbone interact. energy: 0.218 local terms energy: -149.772250 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -259.974817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.974817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.974817 (E_RNA) where: Base-Base interactions energy: -107.587 where: short stacking energy: -55.556 Base-Backbone interact. energy: -0.838 local terms energy: -151.549237 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -196.701449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.701449 (E_RNA) where: Base-Base interactions energy: -80.387 where: short stacking energy: -59.234 Base-Backbone interact. energy: -1.160 local terms energy: -116.214350 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: 2.281 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -196.972287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.972287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.972287 (E_RNA) where: Base-Base interactions energy: -91.962 where: short stacking energy: -64.219 Base-Backbone interact. energy: 1.108 local terms energy: -106.590024 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -178.465754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.465754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.465754 (E_RNA) where: Base-Base interactions energy: -48.636 where: short stacking energy: -44.486 Base-Backbone interact. energy: -0.743 local terms energy: -129.087366 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: 3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -169.208475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.208475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.208475 (E_RNA) where: Base-Base interactions energy: -62.233 where: short stacking energy: -50.542 Base-Backbone interact. energy: 1.375 local terms energy: -108.349960 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -154.633559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.633559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.633559 (E_RNA) where: Base-Base interactions energy: -28.971 where: short stacking energy: -21.864 Base-Backbone interact. energy: -0.944 local terms energy: -124.718106 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: 9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -453.123217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.123217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.123217 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.073 local terms energy: -187.361095 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -420.338728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.338728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.338728 (E_RNA) where: Base-Base interactions energy: -230.546 where: short stacking energy: -130.497 Base-Backbone interact. energy: 1.132 local terms energy: -191.226786 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -410.643367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.643367 (E_RNA) where: Base-Base interactions energy: -240.742 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.073 local terms energy: -169.828798 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -288.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.754172 (E_RNA) where: Base-Base interactions energy: -134.932 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.182 local terms energy: -153.639648 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -283.684655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.684655 (E_RNA) where: Base-Base interactions energy: -127.590 where: short stacking energy: -86.899 Base-Backbone interact. energy: 2.220 local terms energy: -158.314290 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -213.101136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.101136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.101136 (E_RNA) where: Base-Base interactions energy: -80.892 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.432 local terms energy: -131.777136 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -178.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.095171 (E_RNA) where: Base-Base interactions energy: -64.128 where: short stacking energy: -53.572 Base-Backbone interact. energy: -0.477 local terms energy: -113.489789 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -171.150297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.150297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.150297 (E_RNA) where: Base-Base interactions energy: -38.670 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.492 local terms energy: -131.988818 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: 5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -145.890554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.890554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.890554 (E_RNA) where: Base-Base interactions energy: -44.242 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.235 local terms energy: -103.226794 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: 2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -151.374217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.374217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.374217 (E_RNA) where: Base-Base interactions energy: -39.440 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.450 local terms energy: -113.386355 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -442.402302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.402302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.402302 (E_RNA) where: Base-Base interactions energy: -249.769 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.480 local terms energy: -192.488418 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -426.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.224323 (E_RNA) where: Base-Base interactions energy: -243.521 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.106 local terms energy: -185.113785 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -400.129969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.129969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.129969 (E_RNA) where: Base-Base interactions energy: -228.282 where: short stacking energy: -96.598 Base-Backbone interact. energy: -0.184 local terms energy: -171.664020 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -271.960552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.960552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.960552 (E_RNA) where: Base-Base interactions energy: -120.761 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.152 local terms energy: -151.047646 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -279.122570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.122570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.122570 (E_RNA) where: Base-Base interactions energy: -137.462 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.299 local terms energy: -141.360947 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -182.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.043421 (E_RNA) where: Base-Base interactions energy: -53.832 where: short stacking energy: -50.579 Base-Backbone interact. energy: -0.306 local terms energy: -131.471071 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -183.365199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.365199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.365199 (E_RNA) where: Base-Base interactions energy: -63.693 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.285 local terms energy: -119.822386 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -184.513501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.513501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.513501 (E_RNA) where: Base-Base interactions energy: -64.492 where: short stacking energy: -61.652 Base-Backbone interact. energy: -0.298 local terms energy: -119.723453 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -5.512 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -168.623023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.623023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.623023 (E_RNA) where: Base-Base interactions energy: -60.545 where: short stacking energy: -43.537 Base-Backbone interact. energy: 0.434 local terms energy: -108.512144 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -156.513217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.513217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.513217 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -28.135 Base-Backbone interact. energy: -0.487 local terms energy: -115.695002 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: 7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -448.821411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.821411 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.349 local terms energy: -188.562169 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -421.471206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.471206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.471206 (E_RNA) where: Base-Base interactions energy: -242.012 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.075 local terms energy: -181.217697 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -412.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.737828 (E_RNA) where: Base-Base interactions energy: -245.080 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.076 local terms energy: -169.701218 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -285.639468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.639468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.639468 (E_RNA) where: Base-Base interactions energy: -148.995 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.185 local terms energy: -138.116029 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -12.977 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -258.845479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.845479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.845479 (E_RNA) where: Base-Base interactions energy: -113.625 where: short stacking energy: -70.260 Base-Backbone interact. energy: -0.062 local terms energy: -145.159018 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -190.678982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.678982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.678982 (E_RNA) where: Base-Base interactions energy: -61.854 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.969 local terms energy: -129.844540 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -172.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.702019 (E_RNA) where: Base-Base interactions energy: -46.760 where: short stacking energy: -45.284 Base-Backbone interact. energy: -0.421 local terms energy: -128.239923 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -165.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.551604 (E_RNA) where: Base-Base interactions energy: -26.123 where: short stacking energy: -24.212 Base-Backbone interact. energy: 0.797 local terms energy: -140.226249 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: 4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -165.296271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.296271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.296271 (E_RNA) where: Base-Base interactions energy: -47.297 where: short stacking energy: -43.453 Base-Backbone interact. energy: 2.068 local terms energy: -120.067393 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: 0.219 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -150.105273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.105273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.105273 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.307 local terms energy: -104.985685 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: 9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -426.007373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.007373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.007373 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -129.331 Base-Backbone interact. energy: 0.027 local terms energy: -180.265592 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -438.902547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.902547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.902547 (E_RNA) where: Base-Base interactions energy: -253.303 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.055 local terms energy: -186.276595 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -404.767651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.767651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.767651 (E_RNA) where: Base-Base interactions energy: -227.440 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.298 local terms energy: -177.232842 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -292.445989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.445989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.445989 (E_RNA) where: Base-Base interactions energy: -152.038 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.938 local terms energy: -140.166912 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -254.197100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.197100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.197100 (E_RNA) where: Base-Base interactions energy: -116.542 where: short stacking energy: -58.225 Base-Backbone interact. energy: -1.985 local terms energy: -135.676120 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -199.272270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.272270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.272270 (E_RNA) where: Base-Base interactions energy: -57.707 where: short stacking energy: -48.244 Base-Backbone interact. energy: -1.117 local terms energy: -140.632528 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -26.527 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: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -166.236027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.236027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.236027 (E_RNA) where: Base-Base interactions energy: -46.506 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.884 local terms energy: -119.660862 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: 10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -163.646238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.646238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.646238 (E_RNA) where: Base-Base interactions energy: -32.125 where: short stacking energy: -32.125 Base-Backbone interact. energy: -0.894 local terms energy: -130.626871 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: 5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -154.884810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.884810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.884810 (E_RNA) where: Base-Base interactions energy: -26.849 where: short stacking energy: -21.729 Base-Backbone interact. energy: 1.378 local terms energy: -129.413944 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: 6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -145.968078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.968078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.968078 (E_RNA) where: Base-Base interactions energy: -29.511 where: short stacking energy: -29.747 Base-Backbone interact. energy: -0.021 local terms energy: -116.708588 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.556 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: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -479.188916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.188916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.188916 (E_RNA) where: Base-Base interactions energy: -282.130 where: short stacking energy: -146.726 Base-Backbone interact. energy: 0.914 local terms energy: -197.973198 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -443.701325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.701325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701325 (E_RNA) where: Base-Base interactions energy: -245.045 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.208 local terms energy: -199.239376 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -405.978049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.978049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.978049 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.016 local terms energy: -181.896490 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -280.776190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.776190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.776190 (E_RNA) where: Base-Base interactions energy: -119.342 where: short stacking energy: -75.428 Base-Backbone interact. energy: -0.261 local terms energy: -161.173417 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -250.628445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.628445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.628445 (E_RNA) where: Base-Base interactions energy: -101.184 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.115 local terms energy: -150.668287 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -244.001337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.001337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.001337 (E_RNA) where: Base-Base interactions energy: -94.554 where: short stacking energy: -65.831 Base-Backbone interact. energy: -0.002 local terms energy: -149.445445 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -188.274796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.274796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.274796 (E_RNA) where: Base-Base interactions energy: -54.158 where: short stacking energy: -47.693 Base-Backbone interact. energy: -0.209 local terms energy: -134.911641 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: 2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -163.573041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.573041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.573041 (E_RNA) where: Base-Base interactions energy: -41.706 where: short stacking energy: -41.706 Base-Backbone interact. energy: -0.400 local terms energy: -121.559341 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -161.534877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.534877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.534877 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.523 local terms energy: -123.610326 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -163.167194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.167194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.167194 (E_RNA) where: Base-Base interactions energy: -68.482 where: short stacking energy: -54.282 Base-Backbone interact. energy: 3.453 local terms energy: -101.511100 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -474.443837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.443837 (E_RNA) where: Base-Base interactions energy: -285.694 where: short stacking energy: -152.409 Base-Backbone interact. energy: -2.007 local terms energy: -188.477310 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -413.567849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.567849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.567849 (E_RNA) where: Base-Base interactions energy: -241.737 where: short stacking energy: -130.206 Base-Backbone interact. energy: 1.039 local terms energy: -174.930739 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -401.440033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.440033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.440033 (E_RNA) where: Base-Base interactions energy: -229.821 where: short stacking energy: -115.088 Base-Backbone interact. energy: -0.813 local terms energy: -173.487077 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -266.064076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.064076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.064076 (E_RNA) where: Base-Base interactions energy: -118.446 where: short stacking energy: -74.377 Base-Backbone interact. energy: -0.408 local terms energy: -149.206123 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -201.767457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.767457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.767457 (E_RNA) where: Base-Base interactions energy: -51.407 where: short stacking energy: -48.155 Base-Backbone interact. energy: -0.394 local terms energy: -151.101888 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -239.619384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.619384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.619384 (E_RNA) where: Base-Base interactions energy: -98.478 where: short stacking energy: -57.539 Base-Backbone interact. energy: 2.388 local terms energy: -143.686092 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -186.868917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.868917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.868917 (E_RNA) where: Base-Base interactions energy: -52.270 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.388 local terms energy: -134.210810 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -169.160552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.160552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.160552 (E_RNA) where: Base-Base interactions energy: -59.705 where: short stacking energy: -56.703 Base-Backbone interact. energy: 3.369 local terms energy: -112.824601 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -158.325379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.325379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.325379 (E_RNA) where: Base-Base interactions energy: -48.567 where: short stacking energy: -38.832 Base-Backbone interact. energy: 0.537 local terms energy: -110.295285 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: 5.642 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -148.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.225394 (E_RNA) where: Base-Base interactions energy: -30.136 where: short stacking energy: -29.801 Base-Backbone interact. energy: -0.987 local terms energy: -117.102592 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: 8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -466.923707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.923707 (E_RNA) where: Base-Base interactions energy: -281.312 where: short stacking energy: -139.900 Base-Backbone interact. energy: 1.252 local terms energy: -187.241843 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -413.693155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.693155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.693155 (E_RNA) where: Base-Base interactions energy: -237.580 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.228 local terms energy: -176.590366 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -401.406571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.406571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.406571 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -111.687 Base-Backbone interact. energy: -0.578 local terms energy: -175.683817 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -265.316589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.316589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.316589 (E_RNA) where: Base-Base interactions energy: -107.343 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.099 local terms energy: -158.170542 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -254.330556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.330556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.330556 (E_RNA) where: Base-Base interactions energy: -104.560 where: short stacking energy: -73.136 Base-Backbone interact. energy: -1.332 local terms energy: -148.632141 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -187.521143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.521143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.521143 (E_RNA) where: Base-Base interactions energy: -55.890 where: short stacking energy: -44.783 Base-Backbone interact. energy: -0.552 local terms energy: -131.812659 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -174.942390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.942390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.942390 (E_RNA) where: Base-Base interactions energy: -56.628 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.277 local terms energy: -120.270408 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: 8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -184.866641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.866641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.866641 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.236 local terms energy: -131.512506 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -150.946470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.946470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.946470 (E_RNA) where: Base-Base interactions energy: -39.498 where: short stacking energy: -38.185 Base-Backbone interact. energy: -1.305 local terms energy: -110.143214 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: 8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -154.361777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.361777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.361777 (E_RNA) where: Base-Base interactions energy: -34.323 where: short stacking energy: -32.145 Base-Backbone interact. energy: 0.985 local terms energy: -121.209575 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -463.366619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.366619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.366619 (E_RNA) where: Base-Base interactions energy: -272.030 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.003 local terms energy: -192.160366 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -429.040615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.040615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.040615 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -120.664 Base-Backbone interact. energy: -0.058 local terms energy: -176.579261 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -408.717655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.717655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.717655 (E_RNA) where: Base-Base interactions energy: -228.431 where: short stacking energy: -122.463 Base-Backbone interact. energy: -1.113 local terms energy: -179.494188 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -297.267600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.267600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.267600 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -99.802 Base-Backbone interact. energy: -1.811 local terms energy: -142.949907 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -12.897 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -265.837039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.837039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.837039 (E_RNA) where: Base-Base interactions energy: -112.125 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.332 local terms energy: -153.380489 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -208.744633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.744633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.744633 (E_RNA) where: Base-Base interactions energy: -60.396 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.365 local terms energy: -147.983500 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -194.516571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.516571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.516571 (E_RNA) where: Base-Base interactions energy: -64.633 where: short stacking energy: -43.820 Base-Backbone interact. energy: 0.266 local terms energy: -130.440851 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -194.226153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.226153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.226153 (E_RNA) where: Base-Base interactions energy: -76.392 where: short stacking energy: -43.773 Base-Backbone interact. energy: 3.064 local terms energy: -121.633939 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: 8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -161.635847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.635847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.635847 (E_RNA) where: Base-Base interactions energy: -58.722 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.432 local terms energy: -103.302099 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -11.273 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: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -175.224547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.224547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.224547 (E_RNA) where: Base-Base interactions energy: -51.888 where: short stacking energy: -51.730 Base-Backbone interact. energy: -1.209 local terms energy: -122.239743 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -493.231414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.231414 (E_RNA) where: Base-Base interactions energy: -297.599 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.084 local terms energy: -195.868487 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -438.511563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.511563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.511563 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.038 local terms energy: -186.520858 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -23.664 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -388.767679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.767679 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.450 local terms energy: -175.096681 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -299.289958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.289958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.289958 (E_RNA) where: Base-Base interactions energy: -149.051 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.929 local terms energy: -149.309478 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -276.700347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.700347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.700347 (E_RNA) where: Base-Base interactions energy: -136.888 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.326 local terms energy: -140.224257 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -208.666259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.666259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666259 (E_RNA) where: Base-Base interactions energy: -59.060 where: short stacking energy: -47.109 Base-Backbone interact. energy: -0.086 local terms energy: -151.488319 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -223.450616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.450616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.450616 (E_RNA) where: Base-Base interactions energy: -107.400 where: short stacking energy: -66.006 Base-Backbone interact. energy: 1.694 local terms energy: -117.745055 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -179.388299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.388299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.388299 (E_RNA) where: Base-Base interactions energy: -46.940 where: short stacking energy: -41.904 Base-Backbone interact. energy: 1.239 local terms energy: -135.446912 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: 6.480 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -165.997149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.997149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.997149 (E_RNA) where: Base-Base interactions energy: -37.205 where: short stacking energy: -37.298 Base-Backbone interact. energy: 1.152 local terms energy: -132.225810 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -149.493953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.493953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.493953 (E_RNA) where: Base-Base interactions energy: -37.067 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.545 local terms energy: -111.881593 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -470.258061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.258061 (E_RNA) where: Base-Base interactions energy: -281.574 where: short stacking energy: -142.068 Base-Backbone interact. energy: 0.337 local terms energy: -189.021797 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -34.823 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -412.619084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.619084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.619084 (E_RNA) where: Base-Base interactions energy: -240.513 where: short stacking energy: -122.199 Base-Backbone interact. energy: 0.770 local terms energy: -172.876252 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -30.155 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: 51 Temperature: 1.000000 Total energy: -374.259333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.259333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.259333 (E_RNA) where: Base-Base interactions energy: -202.223 where: short stacking energy: -110.431 Base-Backbone interact. energy: 1.027 local terms energy: -173.372152 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -271.901939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901939 (E_RNA) where: Base-Base interactions energy: -108.677 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.312 local terms energy: -164.336727 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -239.481534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.481534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.481534 (E_RNA) where: Base-Base interactions energy: -100.324 where: short stacking energy: -55.420 Base-Backbone interact. energy: -1.756 local terms energy: -137.401463 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -229.293393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.293393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.293393 (E_RNA) where: Base-Base interactions energy: -79.235 where: short stacking energy: -53.805 Base-Backbone interact. energy: -0.054 local terms energy: -150.005359 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -180.598092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.598092 (E_RNA) where: Base-Base interactions energy: -59.318 where: short stacking energy: -48.936 Base-Backbone interact. energy: 3.137 local terms energy: -125.004355 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: 5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -171.314098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.314098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.314098 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -38.268 Base-Backbone interact. energy: 0.511 local terms energy: -133.557395 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: 6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -162.528548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.528548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.528548 (E_RNA) where: Base-Base interactions energy: -39.626 where: short stacking energy: -35.741 Base-Backbone interact. energy: -0.312 local terms energy: -122.591198 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -147.573731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.573731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.573731 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -34.758 Base-Backbone interact. energy: -0.644 local terms energy: -112.637929 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -510.623106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.623106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.623106 (E_RNA) where: Base-Base interactions energy: -305.302 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.114 local terms energy: -205.709292 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -29.048 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: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -409.935707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.935707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.935707 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -123.752 Base-Backbone interact. energy: -0.408 local terms energy: -187.749710 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -29.698 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: 52 Temperature: 1.000000 Total energy: -376.656233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.656233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.656233 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.303 local terms energy: -164.353562 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -284.885643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.885643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.885643 (E_RNA) where: Base-Base interactions energy: -131.088 where: short stacking energy: -81.856 Base-Backbone interact. energy: 0.716 local terms energy: -154.514003 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -251.531849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.531849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.531849 (E_RNA) where: Base-Base interactions energy: -103.368 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.183 local terms energy: -148.005123 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -243.209679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.209679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.209679 (E_RNA) where: Base-Base interactions energy: -105.827 where: short stacking energy: -59.875 Base-Backbone interact. energy: 0.564 local terms energy: -137.946569 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -6.595 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -185.082265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.082265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.082265 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.608 local terms energy: -123.765181 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -168.852773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.852773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.852773 (E_RNA) where: Base-Base interactions energy: -45.591 where: short stacking energy: -41.865 Base-Backbone interact. energy: 0.340 local terms energy: -124.318852 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -151.616029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.616029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.616029 (E_RNA) where: Base-Base interactions energy: -31.888 where: short stacking energy: -29.453 Base-Backbone interact. energy: 0.128 local terms energy: -119.855945 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: 10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -145.502947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.502947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.502947 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -36.770 Base-Backbone interact. energy: 0.073 local terms energy: -106.836032 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: 10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -497.739879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.739879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.739879 (E_RNA) where: Base-Base interactions energy: -303.778 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.008 local terms energy: -193.953958 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -26.831 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -414.470050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.470050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.470050 (E_RNA) where: Base-Base interactions energy: -242.030 where: short stacking energy: -129.046 Base-Backbone interact. energy: 0.744 local terms energy: -173.184081 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -415.234401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.234401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.234401 (E_RNA) where: Base-Base interactions energy: -216.183 where: short stacking energy: -122.424 Base-Backbone interact. energy: -1.083 local terms energy: -197.968108 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -279.592160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.592160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592160 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.702 local terms energy: -154.896049 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -265.434662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.434662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.434662 (E_RNA) where: Base-Base interactions energy: -111.494 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.180 local terms energy: -154.735216 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -197.460925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.460925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.460925 (E_RNA) where: Base-Base interactions energy: -78.299 where: short stacking energy: -64.931 Base-Backbone interact. energy: 3.344 local terms energy: -122.690913 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -216.099681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.099681 (E_RNA) where: Base-Base interactions energy: -104.270 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.864 local terms energy: -110.965434 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -169.881859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.881859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.881859 (E_RNA) where: Base-Base interactions energy: -45.065 where: short stacking energy: -45.065 Base-Backbone interact. energy: -0.642 local terms energy: -124.174993 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -160.689425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.689425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.689425 (E_RNA) where: Base-Base interactions energy: -46.942 where: short stacking energy: -42.617 Base-Backbone interact. energy: 0.566 local terms energy: -114.313852 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -141.653574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.653574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.653574 (E_RNA) where: Base-Base interactions energy: -40.172 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.453 local terms energy: -101.028550 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: 4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -450.982295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.982295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.982295 (E_RNA) where: Base-Base interactions energy: -247.547 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.006 local terms energy: -203.428957 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -33.544 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -479.844968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.844968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.844968 (E_RNA) where: Base-Base interactions energy: -301.695 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.315 local terms energy: -177.834862 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -26.275 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -363.752222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.752222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.752222 (E_RNA) where: Base-Base interactions energy: -206.369 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.424 local terms energy: -156.959749 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -259.315466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.315466 (E_RNA) where: Base-Base interactions energy: -106.198 where: short stacking energy: -64.558 Base-Backbone interact. energy: 0.060 local terms energy: -153.177120 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -245.707066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.707066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.707066 (E_RNA) where: Base-Base interactions energy: -110.795 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.245 local terms energy: -134.666387 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -185.335663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335663 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.424 local terms energy: -138.687215 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: 3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -195.081386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.081386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.081386 (E_RNA) where: Base-Base interactions energy: -67.655 where: short stacking energy: -55.983 Base-Backbone interact. energy: -0.673 local terms energy: -128.407589 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -2.009 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -169.459882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.459882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.459882 (E_RNA) where: Base-Base interactions energy: -44.497 where: short stacking energy: -40.441 Base-Backbone interact. energy: 1.574 local terms energy: -126.552714 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -160.134016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.134016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.134016 (E_RNA) where: Base-Base interactions energy: -46.562 where: short stacking energy: -33.893 Base-Backbone interact. energy: -0.379 local terms energy: -113.193516 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: 5.234 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -166.953693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.953693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.953693 (E_RNA) where: Base-Base interactions energy: -52.536 where: short stacking energy: -49.728 Base-Backbone interact. energy: -0.388 local terms energy: -115.627961 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -447.757207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.757207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.757207 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -136.639 Base-Backbone interact. energy: 0.360 local terms energy: -197.062110 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -467.978936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.978936 (E_RNA) where: Base-Base interactions energy: -279.892 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.354 local terms energy: -187.733090 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -387.634095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.634095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.634095 (E_RNA) where: Base-Base interactions energy: -208.015 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.646 local terms energy: -178.973831 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -28.242 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -259.367692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.367692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.367692 (E_RNA) where: Base-Base interactions energy: -113.448 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.236 local terms energy: -149.646387 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -254.068904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.068904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.068904 (E_RNA) where: Base-Base interactions energy: -115.271 where: short stacking energy: -78.426 Base-Backbone interact. energy: -0.002 local terms energy: -138.795749 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -197.302076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.302076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.302076 (E_RNA) where: Base-Base interactions energy: -71.834 where: short stacking energy: -44.266 Base-Backbone interact. energy: -0.425 local terms energy: -125.042203 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -185.329963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.329963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.329963 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -54.003 Base-Backbone interact. energy: 2.043 local terms energy: -134.557617 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -180.603911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.603911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.603911 (E_RNA) where: Base-Base interactions energy: -62.636 where: short stacking energy: -48.649 Base-Backbone interact. energy: 0.318 local terms energy: -120.799913 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -161.514840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.514840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.514840 (E_RNA) where: Base-Base interactions energy: -40.800 where: short stacking energy: -40.800 Base-Backbone interact. energy: 0.294 local terms energy: -121.008471 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: 2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -152.911082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.911082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.911082 (E_RNA) where: Base-Base interactions energy: -31.889 where: short stacking energy: -23.474 Base-Backbone interact. energy: -0.608 local terms energy: -121.878058 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: 5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -440.062315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.062315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.062315 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.340 local terms energy: -184.729554 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -461.447128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.447128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.447128 (E_RNA) where: Base-Base interactions energy: -272.904 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.618 local terms energy: -188.146017 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -389.125315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.125315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125315 (E_RNA) where: Base-Base interactions energy: -212.297 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.474 local terms energy: -176.571349 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -271.403875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.403875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.403875 (E_RNA) where: Base-Base interactions energy: -115.716 where: short stacking energy: -83.167 Base-Backbone interact. energy: 1.159 local terms energy: -156.846914 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -263.285016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.285016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.285016 (E_RNA) where: Base-Base interactions energy: -113.035 where: short stacking energy: -66.866 Base-Backbone interact. energy: 0.721 local terms energy: -150.971102 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -231.774033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.774033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.774033 (E_RNA) where: Base-Base interactions energy: -92.439 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.430 local terms energy: -138.905665 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: 6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -188.191380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.191380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.191380 (E_RNA) where: Base-Base interactions energy: -72.768 where: short stacking energy: -62.857 Base-Backbone interact. energy: 0.924 local terms energy: -116.348078 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -10.535 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -195.993940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.993940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.993940 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -59.641 Base-Backbone interact. energy: -1.355 local terms energy: -134.438048 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -3.993 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -162.209569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.209569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.209569 (E_RNA) where: Base-Base interactions energy: -44.795 where: short stacking energy: -42.790 Base-Backbone interact. energy: 0.187 local terms energy: -118.764600 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -11.603 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: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -156.569678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.569678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.569678 (E_RNA) where: Base-Base interactions energy: -50.515 where: short stacking energy: -30.246 Base-Backbone interact. energy: 0.857 local terms energy: -106.923415 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: 5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -422.330970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.330970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.330970 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.119 local terms energy: -183.529215 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -462.673527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.673527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.673527 (E_RNA) where: Base-Base interactions energy: -292.863 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.587 local terms energy: -169.224160 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -361.278134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.278134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.278134 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -107.267 Base-Backbone interact. energy: 0.078 local terms energy: -149.617984 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -269.537740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.537740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.537740 (E_RNA) where: Base-Base interactions energy: -121.800 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.300 local terms energy: -147.437959 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -249.114594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.114594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.114594 (E_RNA) where: Base-Base interactions energy: -111.579 where: short stacking energy: -63.991 Base-Backbone interact. energy: 2.190 local terms energy: -139.726415 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -199.321244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.321244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.321244 (E_RNA) where: Base-Base interactions energy: -59.428 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.397 local terms energy: -141.829207 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -212.568745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.568745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.568745 (E_RNA) where: Base-Base interactions energy: -102.651 where: short stacking energy: -66.108 Base-Backbone interact. energy: 2.077 local terms energy: -112.935136 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -6.848 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: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -183.373812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.373812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.373812 (E_RNA) where: Base-Base interactions energy: -66.535 where: short stacking energy: -56.742 Base-Backbone interact. energy: -0.211 local terms energy: -116.627502 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -161.329403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.329403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.329403 (E_RNA) where: Base-Base interactions energy: -43.129 where: short stacking energy: -43.129 Base-Backbone interact. energy: -0.364 local terms energy: -117.836617 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: 3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -147.092404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.092404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.092404 (E_RNA) where: Base-Base interactions energy: -25.376 where: short stacking energy: -19.742 Base-Backbone interact. energy: -0.552 local terms energy: -121.288708 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: 13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -488.566223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.566223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.566223 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.013 local terms energy: -198.155637 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -431.242326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.242326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.242326 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.161 local terms energy: -189.816026 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.004 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: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -401.559308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.559308 (E_RNA) where: Base-Base interactions energy: -231.930 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.306 local terms energy: -171.032637 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -19.924 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -280.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025665 (E_RNA) where: Base-Base interactions energy: -130.867 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.289 local terms energy: -148.990272 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -277.350342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.350342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.350342 (E_RNA) where: Base-Base interactions energy: -120.697 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.318 local terms energy: -157.615442 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -200.132943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.132943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.132943 (E_RNA) where: Base-Base interactions energy: -68.889 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.472 local terms energy: -130.771684 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -181.133314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.133314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.133314 (E_RNA) where: Base-Base interactions energy: -61.232 where: short stacking energy: -51.946 Base-Backbone interact. energy: -0.442 local terms energy: -119.582677 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -183.929530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.929530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.929530 (E_RNA) where: Base-Base interactions energy: -58.353 where: short stacking energy: -46.123 Base-Backbone interact. energy: 0.082 local terms energy: -125.658014 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: 1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -163.712432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.712432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.712432 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -24.066 Base-Backbone interact. energy: 0.439 local terms energy: -115.606155 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: 8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -142.608427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.608427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.608427 (E_RNA) where: Base-Base interactions energy: -36.001 where: short stacking energy: -31.906 Base-Backbone interact. energy: -0.568 local terms energy: -106.039079 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: 11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -503.112950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.112950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.112950 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.035 local terms energy: -198.828421 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -429.978536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.978536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.978536 (E_RNA) where: Base-Base interactions energy: -257.397 where: short stacking energy: -141.195 Base-Backbone interact. energy: -0.100 local terms energy: -173.538270 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -32.194 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -364.793086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.793086 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -94.230 Base-Backbone interact. energy: 0.104 local terms energy: -156.046895 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -276.406612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.406612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406612 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.241 local terms energy: -151.160802 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -257.871931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.871931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.871931 (E_RNA) where: Base-Base interactions energy: -101.103 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.157 local terms energy: -157.791561 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -216.440627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.440627 (E_RNA) where: Base-Base interactions energy: -95.320 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.753 local terms energy: -120.368429 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -184.732847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.732847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.732847 (E_RNA) where: Base-Base interactions energy: -75.663 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.071 local terms energy: -108.998920 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: 7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -174.090254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.090254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.090254 (E_RNA) where: Base-Base interactions energy: -49.815 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.330 local terms energy: -123.945730 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -162.146501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.146501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.146501 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.102 local terms energy: -115.831371 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: 2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -152.450695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.450695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.450695 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -38.147 Base-Backbone interact. energy: -0.996 local terms energy: -105.426290 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -488.902922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.902922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.902922 (E_RNA) where: Base-Base interactions energy: -290.903 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.063 local terms energy: -197.937158 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -412.221357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.221357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.221357 (E_RNA) where: Base-Base interactions energy: -226.788 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.113 local terms energy: -185.320782 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -375.741951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.741951 (E_RNA) where: Base-Base interactions energy: -207.216 where: short stacking energy: -99.425 Base-Backbone interact. energy: -0.739 local terms energy: -167.787303 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -280.168301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.168301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.168301 (E_RNA) where: Base-Base interactions energy: -140.365 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.023 local terms energy: -141.465015 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -10.006 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -212.754759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.754759 (E_RNA) where: Base-Base interactions energy: -77.946 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.219 local terms energy: -134.589701 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -212.261465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.261465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.261465 (E_RNA) where: Base-Base interactions energy: -88.201 where: short stacking energy: -66.674 Base-Backbone interact. energy: -0.127 local terms energy: -124.302664 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -184.258059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.258059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.258059 (E_RNA) where: Base-Base interactions energy: -60.483 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.703 local terms energy: -124.440931 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -165.561243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.561243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.561243 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.586 local terms energy: -121.799772 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -152.388358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.388358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.388358 (E_RNA) where: Base-Base interactions energy: -33.471 where: short stacking energy: -30.262 Base-Backbone interact. energy: 0.017 local terms energy: -118.934457 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -158.234077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.234077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.234077 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.280 local terms energy: -117.282497 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: 2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -501.760222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.760222 (E_RNA) where: Base-Base interactions energy: -300.552 where: short stacking energy: -149.908 Base-Backbone interact. energy: -1.420 local terms energy: -201.451052 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -395.331465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.331465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.331465 (E_RNA) where: Base-Base interactions energy: -224.997 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.781 local terms energy: -169.553962 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -398.183046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.183046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.183046 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.085 local terms energy: -175.422388 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -272.782900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.782900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.782900 (E_RNA) where: Base-Base interactions energy: -114.424 where: short stacking energy: -71.619 Base-Backbone interact. energy: -1.149 local terms energy: -160.195681 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -205.282569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.282569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.282569 (E_RNA) where: Base-Base interactions energy: -59.039 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.361 local terms energy: -145.883019 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -204.583152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.583152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.583152 (E_RNA) where: Base-Base interactions energy: -69.767 where: short stacking energy: -61.065 Base-Backbone interact. energy: 2.535 local terms energy: -137.351372 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -4.152 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -181.411615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.411615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.411615 (E_RNA) where: Base-Base interactions energy: -50.192 where: short stacking energy: -51.390 Base-Backbone interact. energy: 0.042 local terms energy: -131.260837 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -176.289834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.289834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.289834 (E_RNA) where: Base-Base interactions energy: -45.491 where: short stacking energy: -43.344 Base-Backbone interact. energy: -0.072 local terms energy: -131.097041 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: 1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -153.322057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.322057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.322057 (E_RNA) where: Base-Base interactions energy: -38.030 where: short stacking energy: -38.030 Base-Backbone interact. energy: -0.396 local terms energy: -114.895623 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: 7.418 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: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -166.232983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.232983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.232983 (E_RNA) where: Base-Base interactions energy: -50.640 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.377 local terms energy: -117.083599 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: 2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -496.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.752930 (E_RNA) where: Base-Base interactions energy: -305.433 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.210 local terms energy: -191.109867 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -30.375 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -405.447299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.447299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.447299 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -123.180 Base-Backbone interact. energy: -1.234 local terms energy: -169.626097 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -340.024076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.024076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.024076 (E_RNA) where: Base-Base interactions energy: -182.086 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.187 local terms energy: -157.751191 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -16.324 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -291.396599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.396599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.396599 (E_RNA) where: Base-Base interactions energy: -131.532 where: short stacking energy: -81.076 Base-Backbone interact. energy: 0.694 local terms energy: -160.558503 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -15.789 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -240.480368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.480368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.480368 (E_RNA) where: Base-Base interactions energy: -102.086 where: short stacking energy: -70.214 Base-Backbone interact. energy: 1.005 local terms energy: -139.984623 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -203.340211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.340211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.340211 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -55.624 Base-Backbone interact. energy: -0.297 local terms energy: -144.293083 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -6.020 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -179.455126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.455126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.455126 (E_RNA) where: Base-Base interactions energy: -46.265 where: short stacking energy: -44.873 Base-Backbone interact. energy: 0.512 local terms energy: -133.701766 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -171.440510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.440510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.440510 (E_RNA) where: Base-Base interactions energy: -67.306 where: short stacking energy: -39.982 Base-Backbone interact. energy: -0.062 local terms energy: -104.073313 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: 5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -150.781961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.781961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.781961 (E_RNA) where: Base-Base interactions energy: -45.219 where: short stacking energy: -32.911 Base-Backbone interact. energy: -0.698 local terms energy: -110.537917 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: 9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -147.643641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.643641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.643641 (E_RNA) where: Base-Base interactions energy: -32.466 where: short stacking energy: -32.389 Base-Backbone interact. energy: -1.200 local terms energy: -113.978292 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: 6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -480.129617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.129617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.129617 (E_RNA) where: Base-Base interactions energy: -286.281 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.083 local terms energy: -193.765739 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -411.592333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.592333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.592333 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -117.415 Base-Backbone interact. energy: -1.109 local terms energy: -167.701573 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -347.832727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.832727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.832727 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -101.089 Base-Backbone interact. energy: -0.231 local terms energy: -156.687161 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -267.423724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.423724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.423724 (E_RNA) where: Base-Base interactions energy: -126.857 where: short stacking energy: -93.425 Base-Backbone interact. energy: -0.259 local terms energy: -141.155499 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -248.950236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.950236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.950236 (E_RNA) where: Base-Base interactions energy: -106.778 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.364 local terms energy: -141.808733 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -26.413 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -177.227825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.227825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.227825 (E_RNA) where: Base-Base interactions energy: -42.893 where: short stacking energy: -39.907 Base-Backbone interact. energy: 0.088 local terms energy: -134.422381 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -177.809319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.809319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.809319 (E_RNA) where: Base-Base interactions energy: -60.669 where: short stacking energy: -54.528 Base-Backbone interact. energy: -0.441 local terms energy: -116.699018 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: 2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -171.155675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.155675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.155675 (E_RNA) where: Base-Base interactions energy: -61.861 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.381 local terms energy: -108.912812 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: 4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -155.638034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.638034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.638034 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -35.601 Base-Backbone interact. energy: 0.129 local terms energy: -112.917132 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: 1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -159.799182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.799182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.799182 (E_RNA) where: Base-Base interactions energy: -44.940 where: short stacking energy: -39.365 Base-Backbone interact. energy: -0.243 local terms energy: -114.616043 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -479.571241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.571241 (E_RNA) where: Base-Base interactions energy: -297.957 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.879 local terms energy: -180.799707 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -26.150 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: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -421.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.062099 (E_RNA) where: Base-Base interactions energy: -245.244 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.826 local terms energy: -176.775232 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -383.240487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.240487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.240487 (E_RNA) where: Base-Base interactions energy: -203.936 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.187 local terms energy: -179.575885 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -284.498982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.498982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.498982 (E_RNA) where: Base-Base interactions energy: -122.979 where: short stacking energy: -81.265 Base-Backbone interact. energy: -0.267 local terms energy: -161.890582 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -251.624400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.624400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.624400 (E_RNA) where: Base-Base interactions energy: -117.195 where: short stacking energy: -79.389 Base-Backbone interact. energy: 0.229 local terms energy: -134.658136 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -10.026 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: 64 Temperature: 1.150000 Total energy: -196.281685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.281685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.281685 (E_RNA) where: Base-Base interactions energy: -76.333 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.136 local terms energy: -120.111464 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -182.204675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.204675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.204675 (E_RNA) where: Base-Base interactions energy: -56.123 where: short stacking energy: -51.063 Base-Backbone interact. energy: -1.553 local terms energy: -125.480962 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -160.867315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.867315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.867315 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -32.998 Base-Backbone interact. energy: -0.543 local terms energy: -114.795023 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -161.150505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.150505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.150505 (E_RNA) where: Base-Base interactions energy: -48.973 where: short stacking energy: -41.827 Base-Backbone interact. energy: -0.844 local terms energy: -111.931017 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: 11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -141.846845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.846845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.846845 (E_RNA) where: Base-Base interactions energy: -27.847 where: short stacking energy: -21.966 Base-Backbone interact. energy: -0.773 local terms energy: -113.578394 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: 12.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -488.980534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.980534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.980534 (E_RNA) where: Base-Base interactions energy: -309.687 where: short stacking energy: -149.658 Base-Backbone interact. energy: -1.066 local terms energy: -179.431643 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -423.479608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.479608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.479608 (E_RNA) where: Base-Base interactions energy: -228.151 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.476 local terms energy: -195.179636 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -372.114116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.114116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.114116 (E_RNA) where: Base-Base interactions energy: -205.738 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.061 local terms energy: -167.537085 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -290.106599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.106599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.106599 (E_RNA) where: Base-Base interactions energy: -142.398 where: short stacking energy: -83.387 Base-Backbone interact. energy: 0.496 local terms energy: -148.204652 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -260.774654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.774654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.774654 (E_RNA) where: Base-Base interactions energy: -116.006 where: short stacking energy: -70.247 Base-Backbone interact. energy: 1.171 local terms energy: -147.491627 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -198.479619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.479619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.479619 (E_RNA) where: Base-Base interactions energy: -65.866 where: short stacking energy: -60.284 Base-Backbone interact. energy: 2.887 local terms energy: -135.499955 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -165.536085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.536085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.536085 (E_RNA) where: Base-Base interactions energy: -35.517 where: short stacking energy: -35.517 Base-Backbone interact. energy: 0.246 local terms energy: -131.139596 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -169.891531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.891531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.891531 (E_RNA) where: Base-Base interactions energy: -42.026 where: short stacking energy: -42.226 Base-Backbone interact. energy: 0.829 local terms energy: -130.058634 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: 4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -162.607712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.607712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.607712 (E_RNA) where: Base-Base interactions energy: -43.133 where: short stacking energy: -38.758 Base-Backbone interact. energy: 0.596 local terms energy: -120.070639 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -165.986320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.986320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.986320 (E_RNA) where: Base-Base interactions energy: -39.494 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.182 local terms energy: -127.542576 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -480.202340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.202340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.202340 (E_RNA) where: Base-Base interactions energy: -291.350 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.157 local terms energy: -189.465287 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -432.036915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.036915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.036915 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.906 local terms energy: -178.899254 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -374.205671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.205671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.205671 (E_RNA) where: Base-Base interactions energy: -197.010 where: short stacking energy: -101.615 Base-Backbone interact. energy: -0.306 local terms energy: -177.129730 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -302.171746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171746 (E_RNA) where: Base-Base interactions energy: -151.705 where: short stacking energy: -87.075 Base-Backbone interact. energy: 0.383 local terms energy: -150.966504 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -252.626414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.626414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.626414 (E_RNA) where: Base-Base interactions energy: -106.650 where: short stacking energy: -66.639 Base-Backbone interact. energy: -0.062 local terms energy: -146.395924 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.334 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: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -210.946452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.946452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.946452 (E_RNA) where: Base-Base interactions energy: -58.045 where: short stacking energy: -46.065 Base-Backbone interact. energy: -0.180 local terms energy: -152.721223 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -6.441 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -195.726707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.726707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.726707 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.435 local terms energy: -123.598877 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -171.181796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.181796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.181796 (E_RNA) where: Base-Base interactions energy: -49.973 where: short stacking energy: -49.973 Base-Backbone interact. energy: -0.284 local terms energy: -122.845246 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -168.669333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.669333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.669333 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -23.616 Base-Backbone interact. energy: 0.409 local terms energy: -118.895985 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -144.758904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.758904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.758904 (E_RNA) where: Base-Base interactions energy: -41.915 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.216 local terms energy: -102.628379 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: 8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -479.211341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.211341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.211341 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.025 local terms energy: -197.267351 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -425.188908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.188908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.188908 (E_RNA) where: Base-Base interactions energy: -249.810 where: short stacking energy: -129.286 Base-Backbone interact. energy: -0.252 local terms energy: -175.617730 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -387.235785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.235785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.235785 (E_RNA) where: Base-Base interactions energy: -225.081 where: short stacking energy: -117.518 Base-Backbone interact. energy: 0.153 local terms energy: -162.307654 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -29.141 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: 67 Temperature: 1.050000 Total energy: -283.990399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.990399 (E_RNA) where: Base-Base interactions energy: -130.768 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.365 local terms energy: -152.856743 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -266.889621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.889621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.889621 (E_RNA) where: Base-Base interactions energy: -124.427 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.079 local terms energy: -142.383726 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -10.511 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -200.123292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.123292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.123292 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -64.378 Base-Backbone interact. energy: 0.201 local terms energy: -134.861534 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -177.672053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.672053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.672053 (E_RNA) where: Base-Base interactions energy: -49.487 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.484 local terms energy: -128.958020 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: 7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -166.414776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.414776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.414776 (E_RNA) where: Base-Base interactions energy: -49.790 where: short stacking energy: -36.664 Base-Backbone interact. energy: 1.133 local terms energy: -117.855887 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: 9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -156.129750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.129750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.129750 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -32.266 Base-Backbone interact. energy: 0.443 local terms energy: -123.627985 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -180.533240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.533240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.533240 (E_RNA) where: Base-Base interactions energy: -53.593 where: short stacking energy: -40.035 Base-Backbone interact. energy: -0.461 local terms energy: -126.478677 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -484.398128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.398128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.398128 (E_RNA) where: Base-Base interactions energy: -288.620 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.401 local terms energy: -195.377572 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -408.069274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.069274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.069274 (E_RNA) where: Base-Base interactions energy: -241.248 where: short stacking energy: -112.912 Base-Backbone interact. energy: -1.221 local terms energy: -165.790355 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -369.882304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.882304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.882304 (E_RNA) where: Base-Base interactions energy: -209.718 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.352 local terms energy: -159.812096 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -268.875418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.875418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.875418 (E_RNA) where: Base-Base interactions energy: -121.236 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.792 local terms energy: -146.847229 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -285.890098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.890098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.890098 (E_RNA) where: Base-Base interactions energy: -132.574 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.226 local terms energy: -153.107533 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -186.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.861884 (E_RNA) where: Base-Base interactions energy: -66.120 where: short stacking energy: -65.065 Base-Backbone interact. energy: -0.596 local terms energy: -122.150219 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -188.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.800468 (E_RNA) where: Base-Base interactions energy: -65.163 where: short stacking energy: -63.418 Base-Backbone interact. energy: 0.882 local terms energy: -124.520252 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.987 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -165.218434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.218434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.218434 (E_RNA) where: Base-Base interactions energy: -47.423 where: short stacking energy: -47.423 Base-Backbone interact. energy: -0.480 local terms energy: -117.315598 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -155.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.348501 (E_RNA) where: Base-Base interactions energy: -48.420 where: short stacking energy: -38.582 Base-Backbone interact. energy: -0.026 local terms energy: -106.902339 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -151.907329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.907329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.907329 (E_RNA) where: Base-Base interactions energy: -46.431 where: short stacking energy: -40.153 Base-Backbone interact. energy: 0.867 local terms energy: -106.852154 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -7.094 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: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -492.314545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.314545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.314545 (E_RNA) where: Base-Base interactions energy: -298.328 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.179 local terms energy: -195.744420 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -415.890270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.890270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.890270 (E_RNA) where: Base-Base interactions energy: -232.942 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.392 local terms energy: -183.970537 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -414.577285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.577285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.577285 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.332 local terms energy: -165.371914 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -284.437601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.437601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.437601 (E_RNA) where: Base-Base interactions energy: -138.988 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.465 local terms energy: -144.984207 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -258.328698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.328698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.328698 (E_RNA) where: Base-Base interactions energy: -111.579 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.297 local terms energy: -146.453169 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -203.170969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.170969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.170969 (E_RNA) where: Base-Base interactions energy: -73.486 where: short stacking energy: -54.019 Base-Backbone interact. energy: -0.133 local terms energy: -129.551723 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -194.706800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.706800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.706800 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.593 local terms energy: -134.502611 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -172.202053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.202053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.202053 (E_RNA) where: Base-Base interactions energy: -49.008 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.499 local terms energy: -123.152826 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: 3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -161.446725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.446725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.446725 (E_RNA) where: Base-Base interactions energy: -37.176 where: short stacking energy: -36.998 Base-Backbone interact. energy: -0.373 local terms energy: -123.898135 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -15.255 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -145.579588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.579588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.579588 (E_RNA) where: Base-Base interactions energy: -27.492 where: short stacking energy: -24.339 Base-Backbone interact. energy: 1.275 local terms energy: -119.362335 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: 12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -493.009898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.009898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.009898 (E_RNA) where: Base-Base interactions energy: -300.351 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.399 local terms energy: -192.260246 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -435.615646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.615646 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.499 local terms energy: -179.149420 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -443.803063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.803063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.803063 (E_RNA) where: Base-Base interactions energy: -287.804 where: short stacking energy: -134.212 Base-Backbone interact. energy: 1.452 local terms energy: -158.092618 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -294.565835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.565835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.565835 (E_RNA) where: Base-Base interactions energy: -142.424 where: short stacking energy: -96.875 Base-Backbone interact. energy: 0.242 local terms energy: -152.383778 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -24.236 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -285.821296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.821296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.821296 (E_RNA) where: Base-Base interactions energy: -129.233 where: short stacking energy: -83.184 Base-Backbone interact. energy: 1.984 local terms energy: -159.420962 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -203.168010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.168010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.168010 (E_RNA) where: Base-Base interactions energy: -63.495 where: short stacking energy: -52.825 Base-Backbone interact. energy: 0.752 local terms energy: -141.992436 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -176.292568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.292568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.292568 (E_RNA) where: Base-Base interactions energy: -51.782 where: short stacking energy: -50.592 Base-Backbone interact. energy: -0.499 local terms energy: -124.258321 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: 7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -165.725124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.725124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.725124 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.253 local terms energy: -124.966600 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -159.368269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.368269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.368269 (E_RNA) where: Base-Base interactions energy: -43.477 where: short stacking energy: -37.956 Base-Backbone interact. energy: -0.764 local terms energy: -115.126897 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: 8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -149.623598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.623598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.623598 (E_RNA) where: Base-Base interactions energy: -35.139 where: short stacking energy: -26.215 Base-Backbone interact. energy: 0.634 local terms energy: -115.118659 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: 9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -506.661718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.661718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.661718 (E_RNA) where: Base-Base interactions energy: -310.631 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.108 local terms energy: -195.921995 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -462.316542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.316542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.316542 (E_RNA) where: Base-Base interactions energy: -270.088 where: short stacking energy: -137.749 Base-Backbone interact. energy: 0.185 local terms energy: -192.412721 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -24.800 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -388.309914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.309914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.309914 (E_RNA) where: Base-Base interactions energy: -230.574 where: short stacking energy: -117.766 Base-Backbone interact. energy: -1.763 local terms energy: -157.134732 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -286.578108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.578108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.578108 (E_RNA) where: Base-Base interactions energy: -145.993 where: short stacking energy: -77.922 Base-Backbone interact. energy: 0.502 local terms energy: -142.507439 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -290.539577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.539577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.539577 (E_RNA) where: Base-Base interactions energy: -138.506 where: short stacking energy: -71.374 Base-Backbone interact. energy: 2.399 local terms energy: -156.675719 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -196.265575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.265575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.265575 (E_RNA) where: Base-Base interactions energy: -82.481 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.665 local terms energy: -114.175064 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -172.829493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.829493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.829493 (E_RNA) where: Base-Base interactions energy: -50.033 where: short stacking energy: -44.984 Base-Backbone interact. energy: 0.409 local terms energy: -123.206199 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -175.830559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.830559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.830559 (E_RNA) where: Base-Base interactions energy: -52.563 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.377 local terms energy: -122.890057 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -164.800815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.800815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.800815 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -45.328 Base-Backbone interact. energy: 0.776 local terms energy: -109.658027 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -151.343416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.343416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343416 (E_RNA) where: Base-Base interactions energy: -39.457 where: short stacking energy: -39.038 Base-Backbone interact. energy: -0.219 local terms energy: -111.666903 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: 5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -538.130654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130654 (E_RNA) where: Base-Base interactions energy: -342.792 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.731 local terms energy: -194.607782 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -485.443404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.443404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.443404 (E_RNA) where: Base-Base interactions energy: -289.050 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.185 local terms energy: -196.363611 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -395.073296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.073296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.073296 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.476 local terms energy: -169.405999 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -296.882749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.882749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.882749 (E_RNA) where: Base-Base interactions energy: -136.415 where: short stacking energy: -75.581 Base-Backbone interact. energy: -0.189 local terms energy: -160.347932 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -21.170 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: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -277.702298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.702298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702298 (E_RNA) where: Base-Base interactions energy: -123.188 where: short stacking energy: -68.264 Base-Backbone interact. energy: 1.677 local terms energy: -158.858748 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -200.007951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.007951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.007951 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -44.832 Base-Backbone interact. energy: -0.444 local terms energy: -136.595553 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -175.137507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.137507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.137507 (E_RNA) where: Base-Base interactions energy: -46.877 where: short stacking energy: -44.128 Base-Backbone interact. energy: 0.607 local terms energy: -128.868209 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -0.588 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -165.762518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.762518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.762518 (E_RNA) where: Base-Base interactions energy: -54.413 where: short stacking energy: -37.780 Base-Backbone interact. energy: 3.285 local terms energy: -115.443985 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -145.311021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.311021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.311021 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -35.295 Base-Backbone interact. energy: 2.722 local terms energy: -110.268595 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: 7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -152.379506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.379506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.379506 (E_RNA) where: Base-Base interactions energy: -48.315 where: short stacking energy: -45.959 Base-Backbone interact. energy: -0.421 local terms energy: -104.760026 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: 4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -522.066154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066154 (E_RNA) where: Base-Base interactions energy: -325.498 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.470 local terms energy: -196.098352 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -489.279073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.279073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.279073 (E_RNA) where: Base-Base interactions energy: -290.862 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.017 local terms energy: -198.399536 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -353.288836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.288836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.288836 (E_RNA) where: Base-Base interactions energy: -218.733 where: short stacking energy: -123.087 Base-Backbone interact. energy: 2.055 local terms energy: -136.610152 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -308.213776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.213776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.213776 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.140 local terms energy: -140.657853 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -284.321189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.321189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.321189 (E_RNA) where: Base-Base interactions energy: -129.740 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.334 local terms energy: -154.247019 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -183.640810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.640810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.640810 (E_RNA) where: Base-Base interactions energy: -61.657 where: short stacking energy: -51.241 Base-Backbone interact. energy: 1.552 local terms energy: -123.536347 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: 5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -177.674953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.674953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.674953 (E_RNA) where: Base-Base interactions energy: -61.081 where: short stacking energy: -52.156 Base-Backbone interact. energy: 0.093 local terms energy: -117.295874 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -181.217799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.217799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.217799 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -54.344 Base-Backbone interact. energy: 0.545 local terms energy: -128.133746 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -157.217132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.217132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.217132 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -41.409 Base-Backbone interact. energy: -0.421 local terms energy: -114.587082 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -10.634 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -159.470542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.470542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.470542 (E_RNA) where: Base-Base interactions energy: -42.893 where: short stacking energy: -39.760 Base-Backbone interact. energy: -0.719 local terms energy: -116.983900 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: 1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -474.526916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.526916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.526916 (E_RNA) where: Base-Base interactions energy: -285.062 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.240 local terms energy: -189.225445 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -33.271 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -489.576953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576953 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -144.218 Base-Backbone interact. energy: 0.111 local terms energy: -169.963172 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -399.240278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.240278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.240278 (E_RNA) where: Base-Base interactions energy: -240.408 where: short stacking energy: -103.306 Base-Backbone interact. energy: 2.360 local terms energy: -161.191935 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -302.275058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.275058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.275058 (E_RNA) where: Base-Base interactions energy: -149.394 where: short stacking energy: -75.172 Base-Backbone interact. energy: 1.423 local terms energy: -154.444320 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -270.647109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.647109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.647109 (E_RNA) where: Base-Base interactions energy: -114.405 where: short stacking energy: -80.050 Base-Backbone interact. energy: 0.291 local terms energy: -156.983175 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -213.473666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.473666 (E_RNA) where: Base-Base interactions energy: -87.507 where: short stacking energy: -59.792 Base-Backbone interact. energy: -0.261 local terms energy: -125.705740 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -16.448 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -177.589678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.589678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.589678 (E_RNA) where: Base-Base interactions energy: -54.616 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.559 local terms energy: -122.414700 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: 5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -171.808082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.808082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.808082 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -36.030 Base-Backbone interact. energy: -0.085 local terms energy: -130.910939 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -161.584750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.584750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.584750 (E_RNA) where: Base-Base interactions energy: -51.918 where: short stacking energy: -49.185 Base-Backbone interact. energy: -0.364 local terms energy: -109.303390 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: 0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -154.889941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.889941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.889941 (E_RNA) where: Base-Base interactions energy: -43.179 where: short stacking energy: -38.595 Base-Backbone interact. energy: -0.501 local terms energy: -111.532559 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: 11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -488.287323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.287323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.287323 (E_RNA) where: Base-Base interactions energy: -287.939 where: short stacking energy: -140.013 Base-Backbone interact. energy: -1.588 local terms energy: -198.760457 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -36.895 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -505.679789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.679789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.679789 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.554 local terms energy: -186.457998 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -389.141057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.141057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141057 (E_RNA) where: Base-Base interactions energy: -224.921 where: short stacking energy: -110.252 Base-Backbone interact. energy: 0.259 local terms energy: -164.897021 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -323.411838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.411838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411838 (E_RNA) where: Base-Base interactions energy: -163.336 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.180 local terms energy: -160.063350 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -297.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.793968 (E_RNA) where: Base-Base interactions energy: -159.882 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.516 local terms energy: -137.396113 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -201.095836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.095836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.095836 (E_RNA) where: Base-Base interactions energy: -69.244 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.350 local terms energy: -131.501096 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -205.936656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.936656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.936656 (E_RNA) where: Base-Base interactions energy: -86.104 where: short stacking energy: -53.295 Base-Backbone interact. energy: 0.229 local terms energy: -121.615479 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -180.885903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.885903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.885903 (E_RNA) where: Base-Base interactions energy: -62.094 where: short stacking energy: -38.091 Base-Backbone interact. energy: 1.431 local terms energy: -120.222315 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: 11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -154.172832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.172832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.172832 (E_RNA) where: Base-Base interactions energy: -37.807 where: short stacking energy: -34.786 Base-Backbone interact. energy: -1.229 local terms energy: -115.136229 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: 11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -150.513651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.513651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.513651 (E_RNA) where: Base-Base interactions energy: -54.229 where: short stacking energy: -24.005 Base-Backbone interact. energy: 0.116 local terms energy: -96.400732 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: 11.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -540.355255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.355255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.355255 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.067 local terms energy: -191.672245 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -476.661623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.661623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.661623 (E_RNA) where: Base-Base interactions energy: -304.211 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.970 local terms energy: -171.546787 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -396.675899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.675899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.675899 (E_RNA) where: Base-Base interactions energy: -215.556 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.021 local terms energy: -181.540617 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -322.018002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.018002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.018002 (E_RNA) where: Base-Base interactions energy: -167.052 where: short stacking energy: -93.807 Base-Backbone interact. energy: 0.690 local terms energy: -157.475632 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -286.881470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.881470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.881470 (E_RNA) where: Base-Base interactions energy: -122.851 where: short stacking energy: -70.683 Base-Backbone interact. energy: -0.135 local terms energy: -163.895358 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -15.391 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -189.887794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.887794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.887794 (E_RNA) where: Base-Base interactions energy: -61.297 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.105 local terms energy: -128.486455 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -187.498216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.498216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.498216 (E_RNA) where: Base-Base interactions energy: -73.705 where: short stacking energy: -52.820 Base-Backbone interact. energy: -1.209 local terms energy: -114.303808 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: 3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -166.769332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.769332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.769332 (E_RNA) where: Base-Base interactions energy: -55.382 where: short stacking energy: -43.375 Base-Backbone interact. energy: -0.391 local terms energy: -112.026711 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: 1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -162.248041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.248041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.248041 (E_RNA) where: Base-Base interactions energy: -29.543 where: short stacking energy: -25.189 Base-Backbone interact. energy: 0.091 local terms energy: -132.795869 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: 6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -159.352530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.352530 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.923 local terms energy: -109.860172 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: 13.108 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -534.798912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.798912 (E_RNA) where: Base-Base interactions energy: -338.984 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.152 local terms energy: -195.662109 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -471.249392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.249392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249392 (E_RNA) where: Base-Base interactions energy: -297.634 where: short stacking energy: -140.663 Base-Backbone interact. energy: 1.975 local terms energy: -175.917855 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -370.696081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.696081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.696081 (E_RNA) where: Base-Base interactions energy: -207.050 where: short stacking energy: -111.601 Base-Backbone interact. energy: -0.169 local terms energy: -164.137326 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -327.672771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.672771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.672771 (E_RNA) where: Base-Base interactions energy: -157.538 where: short stacking energy: -93.525 Base-Backbone interact. energy: 0.282 local terms energy: -170.493595 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -292.492163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.492163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.492163 (E_RNA) where: Base-Base interactions energy: -157.081 where: short stacking energy: -74.867 Base-Backbone interact. energy: 0.357 local terms energy: -135.767997 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -196.451834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.451834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.451834 (E_RNA) where: Base-Base interactions energy: -76.683 where: short stacking energy: -64.702 Base-Backbone interact. energy: 0.190 local terms energy: -119.958086 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: 5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -183.532439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.532439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.532439 (E_RNA) where: Base-Base interactions energy: -46.552 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.874 local terms energy: -136.106840 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: 1.996 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -182.786982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.786982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.786982 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.282 local terms energy: -129.042683 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -166.181203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.181203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.181203 (E_RNA) where: Base-Base interactions energy: -56.367 where: short stacking energy: -41.141 Base-Backbone interact. energy: 0.421 local terms energy: -110.234371 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -150.775093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.775093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.775093 (E_RNA) where: Base-Base interactions energy: -43.018 where: short stacking energy: -43.156 Base-Backbone interact. energy: 0.140 local terms energy: -107.896989 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: 7.049 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -507.218488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.218488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.218488 (E_RNA) where: Base-Base interactions energy: -314.144 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.928 local terms energy: -192.146777 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -34.413 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -542.299574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.299574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.299574 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.140 local terms energy: -188.876640 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.066 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -365.617225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.617225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.617225 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -111.828 Base-Backbone interact. energy: 1.125 local terms energy: -158.441219 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -330.612822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.612822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.612822 (E_RNA) where: Base-Base interactions energy: -158.766 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.189 local terms energy: -172.085158 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -216.018055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.018055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.018055 (E_RNA) where: Base-Base interactions energy: -68.616 where: short stacking energy: -58.309 Base-Backbone interact. energy: -0.479 local terms energy: -146.923422 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -281.081379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.081379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.081379 (E_RNA) where: Base-Base interactions energy: -142.574 where: short stacking energy: -81.487 Base-Backbone interact. energy: 0.238 local terms energy: -138.851087 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -189.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.310091 (E_RNA) where: Base-Base interactions energy: -44.802 where: short stacking energy: -44.802 Base-Backbone interact. energy: 0.291 local terms energy: -145.486191 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -164.141513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.141513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.141513 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -48.170 Base-Backbone interact. energy: 2.825 local terms energy: -118.797067 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -158.274665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.274665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.274665 (E_RNA) where: Base-Base interactions energy: -44.926 where: short stacking energy: -38.149 Base-Backbone interact. energy: 0.946 local terms energy: -115.910884 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -155.422474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.422474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.422474 (E_RNA) where: Base-Base interactions energy: -39.463 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.311 local terms energy: -115.648379 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: 6.106 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -469.518149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.518149 (E_RNA) where: Base-Base interactions energy: -287.174 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.186 local terms energy: -184.401869 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -22.641 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: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -514.731854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.731854 (E_RNA) where: Base-Base interactions energy: -324.753 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.349 local terms energy: -189.630062 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -365.808925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.808925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.808925 (E_RNA) where: Base-Base interactions energy: -201.963 where: short stacking energy: -101.419 Base-Backbone interact. energy: -1.630 local terms energy: -162.215680 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -331.176632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.176632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.176632 (E_RNA) where: Base-Base interactions energy: -176.748 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.819 local terms energy: -154.250163 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -214.248690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.248690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.248690 (E_RNA) where: Base-Base interactions energy: -75.089 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.476 local terms energy: -138.683086 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -20.002 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -204.636501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.636501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.636501 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.143 local terms energy: -146.543480 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -241.554755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.554755 (E_RNA) where: Base-Base interactions energy: -118.541 where: short stacking energy: -72.937 Base-Backbone interact. energy: 2.473 local terms energy: -126.833539 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -182.559222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.559222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.559222 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -46.114 Base-Backbone interact. energy: -0.790 local terms energy: -134.454264 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -156.173191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.173191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.173191 (E_RNA) where: Base-Base interactions energy: -49.993 where: short stacking energy: -40.987 Base-Backbone interact. energy: -1.627 local terms energy: -104.552619 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: 6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -158.736249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.736249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.736249 (E_RNA) where: Base-Base interactions energy: -48.248 where: short stacking energy: -40.698 Base-Backbone interact. energy: 0.844 local terms energy: -113.673739 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -546.254533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254533 (E_RNA) where: Base-Base interactions energy: -356.308 where: short stacking energy: -154.641 Base-Backbone interact. energy: 1.009 local terms energy: -191.056770 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -462.551892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.551892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551892 (E_RNA) where: Base-Base interactions energy: -289.114 where: short stacking energy: -141.945 Base-Backbone interact. energy: 0.099 local terms energy: -174.017757 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -362.563789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.563789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.563789 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -99.564 Base-Backbone interact. energy: -1.356 local terms energy: -150.895572 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -21.467 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -317.545508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.545508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.545508 (E_RNA) where: Base-Base interactions energy: -158.126 where: short stacking energy: -80.667 Base-Backbone interact. energy: 0.727 local terms energy: -160.516516 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -208.842199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.842199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.842199 (E_RNA) where: Base-Base interactions energy: -70.029 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.957 local terms energy: -137.857037 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -215.925929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.925929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.925929 (E_RNA) where: Base-Base interactions energy: -76.060 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.628 local terms energy: -139.237175 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -258.830394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.830394 (E_RNA) where: Base-Base interactions energy: -106.179 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.565 local terms energy: -152.085701 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -179.247126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.247126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.247126 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -46.884 Base-Backbone interact. energy: -0.363 local terms energy: -134.567662 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -157.698251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.698251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.698251 (E_RNA) where: Base-Base interactions energy: -31.917 where: short stacking energy: -31.168 Base-Backbone interact. energy: -0.404 local terms energy: -125.377452 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: 11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -153.252859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.252859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.252859 (E_RNA) where: Base-Base interactions energy: -43.566 where: short stacking energy: -33.898 Base-Backbone interact. energy: 1.394 local terms energy: -111.080437 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: 7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -540.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672295 (E_RNA) where: Base-Base interactions energy: -343.491 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.112 local terms energy: -197.069476 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -452.052263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.052263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.052263 (E_RNA) where: Base-Base interactions energy: -285.393 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.195 local terms energy: -167.179007 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -344.042148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.042148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.042148 (E_RNA) where: Base-Base interactions energy: -171.080 where: short stacking energy: -87.479 Base-Backbone interact. energy: -0.534 local terms energy: -172.497793 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -347.739177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.739177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.739177 (E_RNA) where: Base-Base interactions energy: -172.465 where: short stacking energy: -102.287 Base-Backbone interact. energy: 0.007 local terms energy: -175.281273 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -224.689351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.689351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.689351 (E_RNA) where: Base-Base interactions energy: -87.793 where: short stacking energy: -57.426 Base-Backbone interact. energy: -0.096 local terms energy: -136.800150 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -253.178455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.178455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.178455 (E_RNA) where: Base-Base interactions energy: -124.027 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.062 local terms energy: -129.880932 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -187.610529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.610529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.610529 (E_RNA) where: Base-Base interactions energy: -60.138 where: short stacking energy: -48.447 Base-Backbone interact. energy: -0.396 local terms energy: -127.076274 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -166.604608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.604608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.604608 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -47.331 Base-Backbone interact. energy: 0.249 local terms energy: -119.046746 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -171.953838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.953838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.953838 (E_RNA) where: Base-Base interactions energy: -61.404 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.693 local terms energy: -110.261398 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -170.821785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.821785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.821785 (E_RNA) where: Base-Base interactions energy: -43.251 where: short stacking energy: -41.111 Base-Backbone interact. energy: 1.487 local terms energy: -129.057993 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -541.771636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.771636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.771636 (E_RNA) where: Base-Base interactions energy: -329.450 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.420 local terms energy: -211.900898 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -44.312 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -477.716646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.716646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716646 (E_RNA) where: Base-Base interactions energy: -281.878 where: short stacking energy: -129.347 Base-Backbone interact. energy: 0.702 local terms energy: -197.678115 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -344.090972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.090972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.090972 (E_RNA) where: Base-Base interactions energy: -174.503 where: short stacking energy: -97.120 Base-Backbone interact. energy: 0.782 local terms energy: -170.370901 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -375.630959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.630959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.630959 (E_RNA) where: Base-Base interactions energy: -212.294 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.413 local terms energy: -163.514425 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -273.578868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.578868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.578868 (E_RNA) where: Base-Base interactions energy: -132.453 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.416 local terms energy: -140.710378 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -204.748826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.748826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748826 (E_RNA) where: Base-Base interactions energy: -71.056 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.678 local terms energy: -135.244993 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -180.348598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.348598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.348598 (E_RNA) where: Base-Base interactions energy: -41.498 where: short stacking energy: -39.883 Base-Backbone interact. energy: 0.844 local terms energy: -139.694214 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -162.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.703001 (E_RNA) where: Base-Base interactions energy: -48.000 where: short stacking energy: -35.550 Base-Backbone interact. energy: 0.050 local terms energy: -114.887028 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: 7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -164.417141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.417141 (E_RNA) where: Base-Base interactions energy: -47.447 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.185 local terms energy: -117.121796 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -147.936040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.936040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.936040 (E_RNA) where: Base-Base interactions energy: -35.780 where: short stacking energy: -32.104 Base-Backbone interact. energy: 1.044 local terms energy: -113.199752 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -537.342563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342563 (E_RNA) where: Base-Base interactions energy: -342.240 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.348 local terms energy: -194.755274 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -479.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.599910 (E_RNA) where: Base-Base interactions energy: -292.798 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.597 local terms energy: -188.256036 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -30.028 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: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -329.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.699717 (E_RNA) where: Base-Base interactions energy: -166.363 where: short stacking energy: -95.714 Base-Backbone interact. energy: 1.446 local terms energy: -165.039881 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -337.883183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.883183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.883183 (E_RNA) where: Base-Base interactions energy: -173.635 where: short stacking energy: -84.163 Base-Backbone interact. energy: -1.029 local terms energy: -163.923731 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -257.664934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.664934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.664934 (E_RNA) where: Base-Base interactions energy: -111.457 where: short stacking energy: -78.003 Base-Backbone interact. energy: 1.018 local terms energy: -147.225320 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -4.564 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -208.699838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.699838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.699838 (E_RNA) where: Base-Base interactions energy: -74.292 where: short stacking energy: -50.679 Base-Backbone interact. energy: -0.473 local terms energy: -133.935281 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: 1.482 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -175.199995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.199995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.199995 (E_RNA) where: Base-Base interactions energy: -49.636 where: short stacking energy: -32.648 Base-Backbone interact. energy: 0.235 local terms energy: -125.799693 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -190.008057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.008057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.008057 (E_RNA) where: Base-Base interactions energy: -64.699 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.282 local terms energy: -125.026603 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -159.386853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.386853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.386853 (E_RNA) where: Base-Base interactions energy: -63.445 where: short stacking energy: -60.083 Base-Backbone interact. energy: 3.953 local terms energy: -103.689722 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.795 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -158.370001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.370001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.370001 (E_RNA) where: Base-Base interactions energy: -42.327 where: short stacking energy: -34.759 Base-Backbone interact. energy: 1.019 local terms energy: -117.641747 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: 9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -529.365207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.365207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.365207 (E_RNA) where: Base-Base interactions energy: -318.671 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.101 local terms energy: -210.927782 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -513.164082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.164082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.164082 (E_RNA) where: Base-Base interactions energy: -324.688 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.164 local terms energy: -188.780092 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -26.559 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: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -353.648485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.648485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.648485 (E_RNA) where: Base-Base interactions energy: -173.925 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.174 local terms energy: -179.549261 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -335.606783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606783 (E_RNA) where: Base-Base interactions energy: -192.091 where: short stacking energy: -99.579 Base-Backbone interact. energy: 3.233 local terms energy: -146.748456 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -6.411 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -250.804421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.804421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.804421 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -76.619 Base-Backbone interact. energy: 0.345 local terms energy: -141.390221 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -219.234711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.234711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234711 (E_RNA) where: Base-Base interactions energy: -76.773 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.131 local terms energy: -142.331386 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -186.696156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.696156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.696156 (E_RNA) where: Base-Base interactions energy: -47.737 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.325 local terms energy: -138.633935 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -171.331385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.331385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.331385 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -34.441 Base-Backbone interact. energy: -0.301 local terms energy: -122.374012 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: 11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -178.495706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.495706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.495706 (E_RNA) where: Base-Base interactions energy: -53.411 where: short stacking energy: -53.196 Base-Backbone interact. energy: -0.205 local terms energy: -124.880115 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -151.515669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.515669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.515669 (E_RNA) where: Base-Base interactions energy: -51.202 where: short stacking energy: -39.363 Base-Backbone interact. energy: -0.683 local terms energy: -99.630296 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: 5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -522.246285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.246285 (E_RNA) where: Base-Base interactions energy: -318.918 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.001 local terms energy: -204.188098 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -513.427486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.427486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427486 (E_RNA) where: Base-Base interactions energy: -326.850 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.179 local terms energy: -186.397586 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -336.321595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321595 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.271 local terms energy: -174.510956 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -322.927686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.927686 (E_RNA) where: Base-Base interactions energy: -161.578 where: short stacking energy: -86.206 Base-Backbone interact. energy: 0.954 local terms energy: -162.303904 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -272.495372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.495372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.495372 (E_RNA) where: Base-Base interactions energy: -126.967 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.924 local terms energy: -145.786848 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -199.018286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.018286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.018286 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -69.823 Base-Backbone interact. energy: 3.217 local terms energy: -132.288046 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -181.540786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.540786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.540786 (E_RNA) where: Base-Base interactions energy: -58.962 where: short stacking energy: -44.972 Base-Backbone interact. energy: 0.239 local terms energy: -122.937773 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.080 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: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -176.504640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.504640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.504640 (E_RNA) where: Base-Base interactions energy: -47.624 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.070 local terms energy: -129.334467 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -165.148076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.148076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.148076 (E_RNA) where: Base-Base interactions energy: -50.329 where: short stacking energy: -49.003 Base-Backbone interact. energy: -0.355 local terms energy: -114.614725 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -158.165746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.165746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.165746 (E_RNA) where: Base-Base interactions energy: -38.005 where: short stacking energy: -34.562 Base-Backbone interact. energy: 1.405 local terms energy: -121.566151 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: 2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -533.471838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.471838 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.379 local terms energy: -211.008130 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -28.767 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -490.720941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.720941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.720941 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.067 local terms energy: -183.156861 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -370.142231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.142231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142231 (E_RNA) where: Base-Base interactions energy: -196.497 where: short stacking energy: -96.485 Base-Backbone interact. energy: -1.129 local terms energy: -172.515759 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -331.472965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.472965 (E_RNA) where: Base-Base interactions energy: -183.963 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.651 local terms energy: -146.859306 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -259.808023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.808023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.808023 (E_RNA) where: Base-Base interactions energy: -113.600 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.085 local terms energy: -146.836549 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -187.049709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.049709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.049709 (E_RNA) where: Base-Base interactions energy: -71.494 where: short stacking energy: -60.430 Base-Backbone interact. energy: 0.983 local terms energy: -116.910813 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: 3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -194.461409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.461409 (E_RNA) where: Base-Base interactions energy: -55.195 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.588 local terms energy: -138.678729 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -8.322 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -185.291780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.291780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.291780 (E_RNA) where: Base-Base interactions energy: -65.110 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.706 local terms energy: -119.475892 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: 4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -177.935964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.935964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.935964 (E_RNA) where: Base-Base interactions energy: -49.133 where: short stacking energy: -45.274 Base-Backbone interact. energy: -0.674 local terms energy: -128.128802 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -145.821838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.821838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.821838 (E_RNA) where: Base-Base interactions energy: -45.166 where: short stacking energy: -42.271 Base-Backbone interact. energy: -0.203 local terms energy: -101.721552 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -13.573 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: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -540.159259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159259 (E_RNA) where: Base-Base interactions energy: -341.014 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.242 local terms energy: -198.902989 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -497.433968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.433968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.433968 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -136.395 Base-Backbone interact. energy: 0.138 local terms energy: -194.985140 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -32.550 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: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -379.901973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.901973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.901973 (E_RNA) where: Base-Base interactions energy: -220.580 where: short stacking energy: -118.714 Base-Backbone interact. energy: 1.357 local terms energy: -161.006188 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -308.190024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.190024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.190024 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -92.606 Base-Backbone interact. energy: 1.963 local terms energy: -134.561851 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -241.502739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.502739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.502739 (E_RNA) where: Base-Base interactions energy: -106.661 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.253 local terms energy: -134.716766 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -202.948840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.948840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.948840 (E_RNA) where: Base-Base interactions energy: -75.631 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.089 local terms energy: -127.769932 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.987 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: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -185.664489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.664489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.664489 (E_RNA) where: Base-Base interactions energy: -80.240 where: short stacking energy: -49.393 Base-Backbone interact. energy: -0.988 local terms energy: -104.436846 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: 2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -193.592164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.592164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.592164 (E_RNA) where: Base-Base interactions energy: -67.267 where: short stacking energy: -63.851 Base-Backbone interact. energy: -1.188 local terms energy: -125.137700 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -155.878623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.878623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.878623 (E_RNA) where: Base-Base interactions energy: -35.017 where: short stacking energy: -32.978 Base-Backbone interact. energy: -1.571 local terms energy: -119.290249 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -150.349457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.349457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.349457 (E_RNA) where: Base-Base interactions energy: -47.744 where: short stacking energy: -40.098 Base-Backbone interact. energy: 0.187 local terms energy: -106.201232 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: 4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -522.996156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.996156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.996156 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.223 local terms energy: -180.962333 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -493.044868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.044868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.044868 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.774 local terms energy: -189.865344 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -26.610 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: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -383.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.588112 (E_RNA) where: Base-Base interactions energy: -214.387 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.154 local terms energy: -169.046675 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -297.829731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.829731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.829731 (E_RNA) where: Base-Base interactions energy: -146.360 where: short stacking energy: -94.132 Base-Backbone interact. energy: -0.989 local terms energy: -151.317733 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -244.413592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.413592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.413592 (E_RNA) where: Base-Base interactions energy: -96.114 where: short stacking energy: -76.369 Base-Backbone interact. energy: -0.611 local terms energy: -148.728429 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -236.614301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.614301 (E_RNA) where: Base-Base interactions energy: -101.927 where: short stacking energy: -65.271 Base-Backbone interact. energy: 1.920 local terms energy: -136.607349 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -212.654184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.654184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.654184 (E_RNA) where: Base-Base interactions energy: -89.305 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.608 local terms energy: -122.741285 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -187.307587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.307587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.307587 (E_RNA) where: Base-Base interactions energy: -61.457 where: short stacking energy: -47.467 Base-Backbone interact. energy: 1.407 local terms energy: -127.320090 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -172.387980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.387980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.387980 (E_RNA) where: Base-Base interactions energy: -52.806 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.159 local terms energy: -120.706330 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -11.255 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: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -146.181082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.181082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.181082 (E_RNA) where: Base-Base interactions energy: -51.878 where: short stacking energy: -42.323 Base-Backbone interact. energy: 0.833 local terms energy: -95.136418 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: 11.787 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -544.024713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.024713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024713 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.229 local terms energy: -205.614651 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -32.835 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -520.411392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.411392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.411392 (E_RNA) where: Base-Base interactions energy: -320.149 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.077 local terms energy: -202.001940 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -38.766 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -379.625959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.625959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.625959 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.256 local terms energy: -152.749126 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -235.810544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.810544 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -73.877 Base-Backbone interact. energy: -0.916 local terms energy: -147.108949 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -300.780988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.780988 (E_RNA) where: Base-Base interactions energy: -151.866 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.326 local terms energy: -148.589641 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -243.290352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.290352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.290352 (E_RNA) where: Base-Base interactions energy: -96.168 where: short stacking energy: -64.200 Base-Backbone interact. energy: -0.341 local terms energy: -146.781340 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -213.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.925765 (E_RNA) where: Base-Base interactions energy: -90.671 where: short stacking energy: -59.840 Base-Backbone interact. energy: 2.377 local terms energy: -125.632228 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -161.708072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.708072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.708072 (E_RNA) where: Base-Base interactions energy: -36.011 where: short stacking energy: -32.578 Base-Backbone interact. energy: -0.696 local terms energy: -128.583281 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: 6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -155.767009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.767009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.767009 (E_RNA) where: Base-Base interactions energy: -47.438 where: short stacking energy: -44.958 Base-Backbone interact. energy: 1.335 local terms energy: -111.181194 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: 3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -150.476163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.476163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.476163 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -37.349 Base-Backbone interact. energy: -1.393 local terms energy: -112.007778 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: 7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -531.588607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.588607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.588607 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.001 local terms energy: -206.355023 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -513.246552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.246552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.246552 (E_RNA) where: Base-Base interactions energy: -320.435 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.335 local terms energy: -192.475975 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -336.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.164878 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.281 local terms energy: -162.892561 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -266.428444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.428444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.428444 (E_RNA) where: Base-Base interactions energy: -104.420 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.306 local terms energy: -161.702651 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -239.337921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.337921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.337921 (E_RNA) where: Base-Base interactions energy: -102.444 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.531 local terms energy: -136.363501 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -8.621 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -267.354839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.354839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.354839 (E_RNA) where: Base-Base interactions energy: -110.179 where: short stacking energy: -57.259 Base-Backbone interact. energy: -1.215 local terms energy: -155.961282 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -27.714 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -198.741590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.741590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.741590 (E_RNA) where: Base-Base interactions energy: -64.988 where: short stacking energy: -64.051 Base-Backbone interact. energy: 0.853 local terms energy: -134.606323 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -167.936780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.936780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.936780 (E_RNA) where: Base-Base interactions energy: -44.504 where: short stacking energy: -39.556 Base-Backbone interact. energy: -0.492 local terms energy: -122.941039 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: 0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -192.820008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.820008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.820008 (E_RNA) where: Base-Base interactions energy: -74.676 where: short stacking energy: -47.276 Base-Backbone interact. energy: -1.338 local terms energy: -116.805760 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: 7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -158.555860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.555860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.555860 (E_RNA) where: Base-Base interactions energy: -50.835 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.412 local terms energy: -107.308997 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: 2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -519.574006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.574006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.574006 (E_RNA) where: Base-Base interactions energy: -317.563 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.002 local terms energy: -202.550403 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -30.645 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: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -494.552609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552609 (E_RNA) where: Base-Base interactions energy: -302.160 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.011 local terms energy: -192.381655 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -39.803 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -355.895947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.895947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.895947 (E_RNA) where: Base-Base interactions energy: -183.000 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.104 local terms energy: -173.505168 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -249.666138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.666138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.666138 (E_RNA) where: Base-Base interactions energy: -109.110 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.082 local terms energy: -140.473969 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -247.978913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.978913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.978913 (E_RNA) where: Base-Base interactions energy: -105.167 where: short stacking energy: -79.063 Base-Backbone interact. energy: 1.678 local terms energy: -144.490250 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -245.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.887010 (E_RNA) where: Base-Base interactions energy: -117.185 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.325 local terms energy: -128.376571 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -207.120215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.120215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.120215 (E_RNA) where: Base-Base interactions energy: -80.090 where: short stacking energy: -51.478 Base-Backbone interact. energy: 0.569 local terms energy: -127.939556 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: 5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -174.423130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.423130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.423130 (E_RNA) where: Base-Base interactions energy: -50.679 where: short stacking energy: -47.001 Base-Backbone interact. energy: -0.986 local terms energy: -122.757984 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: 10.347 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -168.814514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.814514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.814514 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -40.605 Base-Backbone interact. energy: 2.043 local terms energy: -106.441506 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: 7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -153.132372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.132372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.132372 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -29.685 Base-Backbone interact. energy: 0.036 local terms energy: -118.640661 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: 8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -522.535134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.535134 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.043 local terms energy: -183.837834 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -27.646 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -508.576420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.576420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576420 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.292 local terms energy: -181.919498 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -36.241 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -340.451096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.451096 (E_RNA) where: Base-Base interactions energy: -171.649 where: short stacking energy: -101.754 Base-Backbone interact. energy: -0.877 local terms energy: -168.794054 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -266.023221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.023221 (E_RNA) where: Base-Base interactions energy: -106.928 where: short stacking energy: -67.279 Base-Backbone interact. energy: 0.014 local terms energy: -159.929720 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -258.914228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.914228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.914228 (E_RNA) where: Base-Base interactions energy: -118.015 where: short stacking energy: -83.958 Base-Backbone interact. energy: -0.063 local terms energy: -140.835804 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -207.608925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.608925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.608925 (E_RNA) where: Base-Base interactions energy: -87.098 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.280 local terms energy: -120.231183 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: 4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -184.171015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.171015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.171015 (E_RNA) where: Base-Base interactions energy: -54.639 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.244 local terms energy: -129.288801 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: 7.851 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -207.683622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.683622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.683622 (E_RNA) where: Base-Base interactions energy: -94.784 where: short stacking energy: -59.139 Base-Backbone interact. energy: 0.298 local terms energy: -113.197323 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -170.465262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.465262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.465262 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -42.822 Base-Backbone interact. energy: 1.459 local terms energy: -119.578454 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -146.332179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.332179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.332179 (E_RNA) where: Base-Base interactions energy: -36.917 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.133 local terms energy: -109.282632 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: 6.799 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: 93 Temperature: 0.900000 Total energy: -502.321435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.321435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.321435 (E_RNA) where: Base-Base interactions energy: -310.980 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.323 local terms energy: -191.018710 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -529.256167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256167 (E_RNA) where: Base-Base interactions energy: -325.154 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.075 local terms energy: -204.026533 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -364.070013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.070013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070013 (E_RNA) where: Base-Base interactions energy: -195.992 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.786 local terms energy: -167.292051 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -307.355692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.355692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.355692 (E_RNA) where: Base-Base interactions energy: -147.485 where: short stacking energy: -77.266 Base-Backbone interact. energy: -1.154 local terms energy: -158.717039 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -247.567767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.567767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.567767 (E_RNA) where: Base-Base interactions energy: -92.742 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.645 local terms energy: -154.275212 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -195.702182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.702182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.702182 (E_RNA) where: Base-Base interactions energy: -59.126 where: short stacking energy: -55.210 Base-Backbone interact. energy: -0.509 local terms energy: -136.067246 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -192.034824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.034824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.034824 (E_RNA) where: Base-Base interactions energy: -58.192 where: short stacking energy: -54.620 Base-Backbone interact. energy: 1.373 local terms energy: -135.712287 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -173.408405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.408405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.408405 (E_RNA) where: Base-Base interactions energy: -45.423 where: short stacking energy: -43.769 Base-Backbone interact. energy: -0.576 local terms energy: -127.950076 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -165.345881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.345881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.345881 (E_RNA) where: Base-Base interactions energy: -35.932 where: short stacking energy: -36.921 Base-Backbone interact. energy: -0.318 local terms energy: -131.820907 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -163.032841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.032841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.032841 (E_RNA) where: Base-Base interactions energy: -40.839 where: short stacking energy: -34.882 Base-Backbone interact. energy: -0.557 local terms energy: -121.636451 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: 6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -530.286543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.286543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286543 (E_RNA) where: Base-Base interactions energy: -334.380 where: short stacking energy: -137.043 Base-Backbone interact. energy: 0.217 local terms energy: -196.123521 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -38.480 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -480.376533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376533 (E_RNA) where: Base-Base interactions energy: -294.609 where: short stacking energy: -134.242 Base-Backbone interact. energy: -0.222 local terms energy: -185.545073 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -28.373 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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -322.599359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.599359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.599359 (E_RNA) where: Base-Base interactions energy: -162.720 where: short stacking energy: -104.612 Base-Backbone interact. energy: 2.755 local terms energy: -162.634160 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -332.298622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.298622 (E_RNA) where: Base-Base interactions energy: -167.456 where: short stacking energy: -94.735 Base-Backbone interact. energy: 1.977 local terms energy: -167.161860 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -221.428622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.428622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.428622 (E_RNA) where: Base-Base interactions energy: -78.141 where: short stacking energy: -73.425 Base-Backbone interact. energy: 1.537 local terms energy: -144.825217 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -209.984922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.984922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.984922 (E_RNA) where: Base-Base interactions energy: -63.642 where: short stacking energy: -47.867 Base-Backbone interact. energy: 0.124 local terms energy: -146.466946 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -185.147285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.147285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.147285 (E_RNA) where: Base-Base interactions energy: -53.040 where: short stacking energy: -49.439 Base-Backbone interact. energy: -0.458 local terms energy: -131.649667 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -171.369033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.369033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.369033 (E_RNA) where: Base-Base interactions energy: -43.914 where: short stacking energy: -40.273 Base-Backbone interact. energy: 0.490 local terms energy: -128.156762 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -154.948472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.948472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.948472 (E_RNA) where: Base-Base interactions energy: -51.164 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.870 local terms energy: -104.940280 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: 7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -160.886498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.886498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.886498 (E_RNA) where: Base-Base interactions energy: -38.133 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.809 local terms energy: -121.944228 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -522.904108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.904108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.904108 (E_RNA) where: Base-Base interactions energy: -338.963 where: short stacking energy: -134.393 Base-Backbone interact. energy: 1.812 local terms energy: -186.228318 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -491.542556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542556 (E_RNA) where: Base-Base interactions energy: -304.397 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.016 local terms energy: -188.321520 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -34.964 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: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -354.998252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.998252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.998252 (E_RNA) where: Base-Base interactions energy: -190.166 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.046 local terms energy: -165.166974 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -328.621824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.621824 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -97.295 Base-Backbone interact. energy: -0.430 local terms energy: -159.341931 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.199 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -215.204677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.204677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.204677 (E_RNA) where: Base-Base interactions energy: -79.217 where: short stacking energy: -57.146 Base-Backbone interact. energy: -0.331 local terms energy: -135.657268 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -198.685926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.685926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.685926 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -44.058 Base-Backbone interact. energy: 0.008 local terms energy: -135.172843 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: 3.281 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -177.997604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.997604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.997604 (E_RNA) where: Base-Base interactions energy: -41.197 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.335 local terms energy: -136.822874 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -185.346403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.346403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.346403 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.447 local terms energy: -135.565366 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: 3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -156.271246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.271246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.271246 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -28.216 Base-Backbone interact. energy: -1.160 local terms energy: -111.524900 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: 8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -139.350546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.350546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.350546 (E_RNA) where: Base-Base interactions energy: -40.356 where: short stacking energy: -31.927 Base-Backbone interact. energy: 0.945 local terms energy: -99.939433 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: 10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -511.010069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.010069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.010069 (E_RNA) where: Base-Base interactions energy: -315.860 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.619 local terms energy: -196.065867 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -38.081 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: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -466.320792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.320792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.320792 (E_RNA) where: Base-Base interactions energy: -280.106 where: short stacking energy: -134.361 Base-Backbone interact. energy: 1.710 local terms energy: -187.924289 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -355.436431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.436431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.436431 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -105.574 Base-Backbone interact. energy: -0.015 local terms energy: -158.980755 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -19.515 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -327.274931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.274931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.274931 (E_RNA) where: Base-Base interactions energy: -172.319 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.705 local terms energy: -154.250855 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -221.000865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.000865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.000865 (E_RNA) where: Base-Base interactions energy: -77.881 where: short stacking energy: -68.588 Base-Backbone interact. energy: 0.274 local terms energy: -143.393626 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -181.863089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.863089 (E_RNA) where: Base-Base interactions energy: -39.076 where: short stacking energy: -32.176 Base-Backbone interact. energy: -0.485 local terms energy: -142.862015 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: 8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -189.019752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.019752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.019752 (E_RNA) where: Base-Base interactions energy: -57.217 where: short stacking energy: -54.828 Base-Backbone interact. energy: -0.218 local terms energy: -131.584725 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -170.808261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.808261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.808261 (E_RNA) where: Base-Base interactions energy: -36.004 where: short stacking energy: -36.004 Base-Backbone interact. energy: 0.866 local terms energy: -135.670164 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -158.842695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.842695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.842695 (E_RNA) where: Base-Base interactions energy: -48.500 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.386 local terms energy: -109.956951 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -12.876 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -172.552631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.552631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.552631 (E_RNA) where: Base-Base interactions energy: -72.288 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.810 local terms energy: -99.458590 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: 7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -516.864788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.864788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.864788 (E_RNA) where: Base-Base interactions energy: -322.252 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.077 local terms energy: -195.350209 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -484.719085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.719085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.719085 (E_RNA) where: Base-Base interactions energy: -304.679 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.005 local terms energy: -180.034950 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -37.091 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -353.619622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.619622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.619622 (E_RNA) where: Base-Base interactions energy: -168.076 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.190 local terms energy: -185.517999 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -341.377658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.377658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.377658 (E_RNA) where: Base-Base interactions energy: -169.410 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.197 local terms energy: -171.770512 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -214.407734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.407734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.407734 (E_RNA) where: Base-Base interactions energy: -67.343 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.144 local terms energy: -147.961389 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -207.433576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.433576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.433576 (E_RNA) where: Base-Base interactions energy: -65.954 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.489 local terms energy: -140.990511 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -180.284306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.284306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.284306 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -45.476 Base-Backbone interact. energy: -0.424 local terms energy: -135.188679 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -167.908036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.908036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.908036 (E_RNA) where: Base-Base interactions energy: -60.036 where: short stacking energy: -45.531 Base-Backbone interact. energy: 0.396 local terms energy: -108.267921 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: 5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -172.742254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.742254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.742254 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.655 local terms energy: -130.263138 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -146.647491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.647491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.647491 (E_RNA) where: Base-Base interactions energy: -30.348 where: short stacking energy: -26.319 Base-Backbone interact. energy: 0.352 local terms energy: -116.652136 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: 6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -517.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514580 (E_RNA) where: Base-Base interactions energy: -311.670 where: short stacking energy: -139.659 Base-Backbone interact. energy: 1.077 local terms energy: -206.921018 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -33.092 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -492.577577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.577577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.577577 (E_RNA) where: Base-Base interactions energy: -299.481 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.022 local terms energy: -193.074505 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -350.248011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.248011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.248011 (E_RNA) where: Base-Base interactions energy: -174.179 where: short stacking energy: -105.609 Base-Backbone interact. energy: -0.328 local terms energy: -179.561584 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -319.336161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.336161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.336161 (E_RNA) where: Base-Base interactions energy: -151.256 where: short stacking energy: -88.461 Base-Backbone interact. energy: -0.305 local terms energy: -167.774912 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -15.006 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -228.721176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.721176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.721176 (E_RNA) where: Base-Base interactions energy: -78.962 where: short stacking energy: -48.123 Base-Backbone interact. energy: -0.801 local terms energy: -149.583209 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -208.271229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.271229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.271229 (E_RNA) where: Base-Base interactions energy: -66.334 where: short stacking energy: -63.088 Base-Backbone interact. energy: 0.471 local terms energy: -142.407977 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -14.536 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -195.132252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.132252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132252 (E_RNA) where: Base-Base interactions energy: -62.332 where: short stacking energy: -54.282 Base-Backbone interact. energy: 0.763 local terms energy: -133.807493 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -165.081265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.081265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.081265 (E_RNA) where: Base-Base interactions energy: -59.962 where: short stacking energy: -46.717 Base-Backbone interact. energy: 3.213 local terms energy: -111.600217 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: 5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -154.837594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.837594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.837594 (E_RNA) where: Base-Base interactions energy: -42.456 where: short stacking energy: -38.244 Base-Backbone interact. energy: 0.863 local terms energy: -113.245308 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: 8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -173.097212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.097212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.097212 (E_RNA) where: Base-Base interactions energy: -44.853 where: short stacking energy: -33.426 Base-Backbone interact. energy: 1.639 local terms energy: -129.883401 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -534.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.081782 (E_RNA) where: Base-Base interactions energy: -341.354 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.245 local terms energy: -192.978250 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -498.530501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.530501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.530501 (E_RNA) where: Base-Base interactions energy: -312.312 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.424 local terms energy: -185.794315 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -342.281765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.281765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.281765 (E_RNA) where: Base-Base interactions energy: -182.778 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.709 local terms energy: -159.692907 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -328.242717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.242717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.242717 (E_RNA) where: Base-Base interactions energy: -176.500 where: short stacking energy: -98.589 Base-Backbone interact. energy: 0.634 local terms energy: -152.754845 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -214.582728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.582728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.582728 (E_RNA) where: Base-Base interactions energy: -79.566 where: short stacking energy: -51.034 Base-Backbone interact. energy: -0.318 local terms energy: -134.799273 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -190.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.127132 (E_RNA) where: Base-Base interactions energy: -61.227 where: short stacking energy: -53.460 Base-Backbone interact. energy: 2.001 local terms energy: -130.900981 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: 11.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -181.736761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.736761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.736761 (E_RNA) where: Base-Base interactions energy: -70.927 where: short stacking energy: -46.411 Base-Backbone interact. energy: 4.376 local terms energy: -116.051147 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -167.100965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.100965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.100965 (E_RNA) where: Base-Base interactions energy: -44.502 where: short stacking energy: -40.510 Base-Backbone interact. energy: -1.366 local terms energy: -121.233016 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: 3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -155.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.270254 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -37.517 Base-Backbone interact. energy: -1.332 local terms energy: -115.495643 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: 9.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -148.052437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.052437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.052437 (E_RNA) where: Base-Base interactions energy: -43.809 where: short stacking energy: -31.052 Base-Backbone interact. energy: 0.768 local terms energy: -105.011790 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: 0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -526.313845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313845 (E_RNA) where: Base-Base interactions energy: -333.368 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.361 local terms energy: -192.584803 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -506.234268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.234268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.234268 (E_RNA) where: Base-Base interactions energy: -317.708 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.888 local terms energy: -187.638127 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -23.203 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -343.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.481216 (E_RNA) where: Base-Base interactions energy: -167.290 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.055 local terms energy: -178.103807 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -24.755 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: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -306.501211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.501211 (E_RNA) where: Base-Base interactions energy: -163.526 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.506 local terms energy: -142.468914 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -219.878356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.878356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.878356 (E_RNA) where: Base-Base interactions energy: -65.388 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.588 local terms energy: -154.602887 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -201.333109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.333109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.333109 (E_RNA) where: Base-Base interactions energy: -61.564 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.212 local terms energy: -140.839764 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -23.245 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: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -201.759631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.759631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.759631 (E_RNA) where: Base-Base interactions energy: -57.469 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.240 local terms energy: -144.356486 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -170.724201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.724201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.724201 (E_RNA) where: Base-Base interactions energy: -51.307 where: short stacking energy: -45.329 Base-Backbone interact. energy: -0.790 local terms energy: -118.627138 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: 7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -169.995823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.995823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.995823 (E_RNA) where: Base-Base interactions energy: -54.828 where: short stacking energy: -51.449 Base-Backbone interact. energy: -0.130 local terms energy: -115.309224 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -149.887607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.887607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.887607 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.446 local terms energy: -105.476422 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: 4.824 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -505.868478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.868478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.868478 (E_RNA) where: Base-Base interactions energy: -311.226 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.407 local terms energy: -195.384409 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -497.060663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.060663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.060663 (E_RNA) where: Base-Base interactions energy: -313.477 where: short stacking energy: -146.956 Base-Backbone interact. energy: 0.091 local terms energy: -188.665505 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -355.937224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.937224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.937224 (E_RNA) where: Base-Base interactions energy: -193.790 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.199 local terms energy: -162.487951 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -311.580429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.580429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.580429 (E_RNA) where: Base-Base interactions energy: -153.178 where: short stacking energy: -93.435 Base-Backbone interact. energy: 0.246 local terms energy: -158.649285 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -220.203495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.203495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.203495 (E_RNA) where: Base-Base interactions energy: -77.811 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.924 local terms energy: -141.469239 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -208.965229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.965229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.965229 (E_RNA) where: Base-Base interactions energy: -66.778 where: short stacking energy: -54.100 Base-Backbone interact. energy: 0.255 local terms energy: -142.951127 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -174.678933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.678933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.678933 (E_RNA) where: Base-Base interactions energy: -44.623 where: short stacking energy: -43.709 Base-Backbone interact. energy: -0.240 local terms energy: -129.816401 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: 8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -181.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.536761 (E_RNA) where: Base-Base interactions energy: -57.311 where: short stacking energy: -44.437 Base-Backbone interact. energy: 0.573 local terms energy: -125.368490 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -154.818543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.818543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.818543 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -39.109 Base-Backbone interact. energy: 0.073 local terms energy: -112.638806 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: 5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -153.369497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.369497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.369497 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -20.529 Base-Backbone interact. energy: -0.563 local terms energy: -113.170365 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: 13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -516.707462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.707462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.707462 (E_RNA) where: Base-Base interactions energy: -330.030 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.227 local terms energy: -186.553077 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -24.374 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -512.735938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735938 (E_RNA) where: Base-Base interactions energy: -329.898 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.030 local terms energy: -186.471522 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -339.849519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.849519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.849519 (E_RNA) where: Base-Base interactions energy: -190.637 where: short stacking energy: -97.774 Base-Backbone interact. energy: 0.069 local terms energy: -149.281933 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -334.822663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.822663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.822663 (E_RNA) where: Base-Base interactions energy: -181.637 where: short stacking energy: -92.613 Base-Backbone interact. energy: 3.188 local terms energy: -156.374071 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -199.314022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.314022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.314022 (E_RNA) where: Base-Base interactions energy: -59.842 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.272 local terms energy: -139.199879 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: 5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -211.726784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.726784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.726784 (E_RNA) where: Base-Base interactions energy: -71.023 where: short stacking energy: -61.507 Base-Backbone interact. energy: -0.501 local terms energy: -140.203169 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -181.871256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.871256 (E_RNA) where: Base-Base interactions energy: -53.818 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.297 local terms energy: -129.348403 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -168.545048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.545048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.545048 (E_RNA) where: Base-Base interactions energy: -61.772 where: short stacking energy: -46.534 Base-Backbone interact. energy: 0.759 local terms energy: -107.977135 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: 15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -168.246564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.246564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.246564 (E_RNA) where: Base-Base interactions energy: -47.036 where: short stacking energy: -46.569 Base-Backbone interact. energy: -0.517 local terms energy: -120.693455 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: 3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -136.889299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.889299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.889299 (E_RNA) where: Base-Base interactions energy: -27.427 where: short stacking energy: -24.066 Base-Backbone interact. energy: 0.362 local terms energy: -111.708813 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: 8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -525.099625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.099625 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -151.527 Base-Backbone interact. energy: 1.093 local terms energy: -185.696420 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -24.368 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -505.577918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.577918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.577918 (E_RNA) where: Base-Base interactions energy: -314.070 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.193 local terms energy: -191.315179 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -373.289069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.289069 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -127.980 Base-Backbone interact. energy: -0.225 local terms energy: -165.113233 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -30.324 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -378.758012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.758012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.758012 (E_RNA) where: Base-Base interactions energy: -209.778 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.344 local terms energy: -169.090796 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -213.032946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.032946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.032946 (E_RNA) where: Base-Base interactions energy: -67.401 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.132 local terms energy: -145.500375 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -191.916294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.916294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.916294 (E_RNA) where: Base-Base interactions energy: -53.095 where: short stacking energy: -53.095 Base-Backbone interact. energy: -0.034 local terms energy: -139.977998 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -179.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.409261 (E_RNA) where: Base-Base interactions energy: -56.238 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.528 local terms energy: -126.622626 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -171.044004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.044004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.044004 (E_RNA) where: Base-Base interactions energy: -57.254 where: short stacking energy: -47.648 Base-Backbone interact. energy: -0.337 local terms energy: -114.682529 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -154.410824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.410824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.410824 (E_RNA) where: Base-Base interactions energy: -45.764 where: short stacking energy: -37.535 Base-Backbone interact. energy: 0.709 local terms energy: -109.355338 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: 10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -143.924759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.924759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.924759 (E_RNA) where: Base-Base interactions energy: -29.463 where: short stacking energy: -27.805 Base-Backbone interact. energy: -0.853 local terms energy: -113.627834 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: 7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -519.880773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.880773 (E_RNA) where: Base-Base interactions energy: -329.844 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.044 local terms energy: -189.992879 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -38.895 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -523.346112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346112 (E_RNA) where: Base-Base interactions energy: -324.686 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.104 local terms energy: -198.555489 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -40.659 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -389.629805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.629805 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.336 local terms energy: -163.687649 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -334.881511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.881511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.881511 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.694 local terms energy: -157.610238 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -213.328972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.328972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.328972 (E_RNA) where: Base-Base interactions energy: -71.626 where: short stacking energy: -66.210 Base-Backbone interact. energy: 1.314 local terms energy: -143.063225 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -198.457388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.457388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.457388 (E_RNA) where: Base-Base interactions energy: -57.395 where: short stacking energy: -55.393 Base-Backbone interact. energy: -0.578 local terms energy: -141.397879 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -175.244380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.244380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.244380 (E_RNA) where: Base-Base interactions energy: -38.631 where: short stacking energy: -32.982 Base-Backbone interact. energy: 0.371 local terms energy: -137.281536 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -28.115 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: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -166.661639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.661639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.661639 (E_RNA) where: Base-Base interactions energy: -63.352 where: short stacking energy: -41.108 Base-Backbone interact. energy: 3.897 local terms energy: -107.206248 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: 10.882 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -150.346536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.346536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.346536 (E_RNA) where: Base-Base interactions energy: -45.300 where: short stacking energy: -41.241 Base-Backbone interact. energy: 2.755 local terms energy: -107.801734 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -155.079596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.079596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.079596 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -42.201 Base-Backbone interact. energy: -0.017 local terms energy: -109.450651 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: 10.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -546.547605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.547605 (E_RNA) where: Base-Base interactions energy: -338.177 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.595 local terms energy: -207.775702 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -47.811 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -499.854207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.854207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854207 (E_RNA) where: Base-Base interactions energy: -309.208 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.004 local terms energy: -191.218753 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -22.727 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: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -403.907225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.907225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.907225 (E_RNA) where: Base-Base interactions energy: -222.318 where: short stacking energy: -116.239 Base-Backbone interact. energy: -0.723 local terms energy: -180.866908 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -323.528096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.528096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.528096 (E_RNA) where: Base-Base interactions energy: -175.352 where: short stacking energy: -92.994 Base-Backbone interact. energy: 1.364 local terms energy: -149.539877 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -202.416544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.416544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.416544 (E_RNA) where: Base-Base interactions energy: -67.766 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.555 local terms energy: -134.995732 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -197.952403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.952403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.952403 (E_RNA) where: Base-Base interactions energy: -57.473 where: short stacking energy: -54.119 Base-Backbone interact. energy: -0.786 local terms energy: -139.693725 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -177.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.422530 (E_RNA) where: Base-Base interactions energy: -42.740 where: short stacking energy: -40.288 Base-Backbone interact. energy: -0.430 local terms energy: -134.275332 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: 2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -171.073049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.073049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.073049 (E_RNA) where: Base-Base interactions energy: -52.818 where: short stacking energy: -42.019 Base-Backbone interact. energy: 1.934 local terms energy: -120.189167 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -152.419800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.419800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.419800 (E_RNA) where: Base-Base interactions energy: -40.108 where: short stacking energy: -35.903 Base-Backbone interact. energy: 1.851 local terms energy: -116.635089 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: 8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -147.058129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.058129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.058129 (E_RNA) where: Base-Base interactions energy: -40.295 where: short stacking energy: -31.295 Base-Backbone interact. energy: 0.120 local terms energy: -106.883182 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: 13.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -532.758386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.758386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.758386 (E_RNA) where: Base-Base interactions energy: -341.765 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.897 local terms energy: -191.199501 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -30.672 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: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -496.453744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.453744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.453744 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.006 local terms energy: -191.771643 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -410.144818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.144818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.144818 (E_RNA) where: Base-Base interactions energy: -242.739 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.259 local terms energy: -167.147138 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -346.546371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.546371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.546371 (E_RNA) where: Base-Base interactions energy: -183.205 where: short stacking energy: -97.868 Base-Backbone interact. energy: 0.346 local terms energy: -163.958860 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -199.164374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164374 (E_RNA) where: Base-Base interactions energy: -66.424 where: short stacking energy: -64.767 Base-Backbone interact. energy: -0.410 local terms energy: -132.422123 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -202.813343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.813343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.813343 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -51.599 Base-Backbone interact. energy: -0.320 local terms energy: -134.672785 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -1.013 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -184.448319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.448319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.448319 (E_RNA) where: Base-Base interactions energy: -62.287 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.136 local terms energy: -122.025017 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -167.778997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.778997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.778997 (E_RNA) where: Base-Base interactions energy: -45.193 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.436 local terms energy: -122.149790 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -168.560271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.560271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.560271 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -38.981 Base-Backbone interact. energy: -0.376 local terms energy: -129.202552 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: 8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -146.625271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.625271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.625271 (E_RNA) where: Base-Base interactions energy: -34.049 where: short stacking energy: -21.139 Base-Backbone interact. energy: -0.434 local terms energy: -112.471249 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: 9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -529.286549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286549 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -144.175 Base-Backbone interact. energy: 0.587 local terms energy: -193.256271 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -522.393383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.393383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393383 (E_RNA) where: Base-Base interactions energy: -341.107 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.124 local terms energy: -181.162584 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -379.676008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.676008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.676008 (E_RNA) where: Base-Base interactions energy: -214.826 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.383 local terms energy: -164.467365 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -337.201084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.201084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.201084 (E_RNA) where: Base-Base interactions energy: -170.502 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.285 local terms energy: -166.414849 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -234.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.086089 (E_RNA) where: Base-Base interactions energy: -82.567 where: short stacking energy: -82.767 Base-Backbone interact. energy: 2.503 local terms energy: -154.087756 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -208.772726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.772726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.772726 (E_RNA) where: Base-Base interactions energy: -63.493 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.363 local terms energy: -144.916392 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -186.400182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.400182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.400182 (E_RNA) where: Base-Base interactions energy: -70.989 where: short stacking energy: -61.633 Base-Backbone interact. energy: 1.703 local terms energy: -117.114864 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.996 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -177.988402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.988402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.988402 (E_RNA) where: Base-Base interactions energy: -52.971 where: short stacking energy: -41.744 Base-Backbone interact. energy: 0.280 local terms energy: -125.460403 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -164.461285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.461285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.461285 (E_RNA) where: Base-Base interactions energy: -58.097 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.851 local terms energy: -106.982108 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: 8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -145.425109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.425109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.425109 (E_RNA) where: Base-Base interactions energy: -32.671 where: short stacking energy: -28.270 Base-Backbone interact. energy: 0.159 local terms energy: -113.897734 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -548.285148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.285148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285148 (E_RNA) where: Base-Base interactions energy: -340.836 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.906 local terms energy: -206.543132 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -32.653 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -522.044719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.044719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.044719 (E_RNA) where: Base-Base interactions energy: -320.630 where: short stacking energy: -139.530 Base-Backbone interact. energy: -0.058 local terms energy: -201.356221 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -387.491994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.491994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.491994 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -118.370 Base-Backbone interact. energy: -0.618 local terms energy: -163.176447 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -341.156090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.156090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.156090 (E_RNA) where: Base-Base interactions energy: -186.095 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.165 local terms energy: -155.317825 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -217.402163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.402163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.402163 (E_RNA) where: Base-Base interactions energy: -83.862 where: short stacking energy: -73.605 Base-Backbone interact. energy: -1.397 local terms energy: -132.854101 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -205.002043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.002043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.002043 (E_RNA) where: Base-Base interactions energy: -57.924 where: short stacking energy: -48.966 Base-Backbone interact. energy: -0.320 local terms energy: -146.758032 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -24.284 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -184.801609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.801609 (E_RNA) where: Base-Base interactions energy: -48.364 where: short stacking energy: -45.498 Base-Backbone interact. energy: -1.097 local terms energy: -136.139408 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -175.217600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.217600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.217600 (E_RNA) where: Base-Base interactions energy: -68.037 where: short stacking energy: -59.545 Base-Backbone interact. energy: -1.446 local terms energy: -106.269084 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: 4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -161.598075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.598075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.598075 (E_RNA) where: Base-Base interactions energy: -46.607 where: short stacking energy: -34.913 Base-Backbone interact. energy: 0.336 local terms energy: -115.326962 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -159.640102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.640102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.640102 (E_RNA) where: Base-Base interactions energy: -37.246 where: short stacking energy: -38.197 Base-Backbone interact. energy: 1.669 local terms energy: -125.614047 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -536.461051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.461051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461051 (E_RNA) where: Base-Base interactions energy: -340.213 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.108 local terms energy: -196.140007 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -45.246 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -533.513976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.513976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.513976 (E_RNA) where: Base-Base interactions energy: -340.581 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.082 local terms energy: -192.907877 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -375.193059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.193059 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.258 local terms energy: -147.559671 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -342.054377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054377 (E_RNA) where: Base-Base interactions energy: -194.235 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.092 local terms energy: -147.733845 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -200.080801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.080801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.080801 (E_RNA) where: Base-Base interactions energy: -63.985 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.153 local terms energy: -135.943316 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -183.820049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.820049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.820049 (E_RNA) where: Base-Base interactions energy: -67.672 where: short stacking energy: -53.343 Base-Backbone interact. energy: -0.141 local terms energy: -116.439394 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: 4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -178.756817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.756817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.756817 (E_RNA) where: Base-Base interactions energy: -39.812 where: short stacking energy: -39.812 Base-Backbone interact. energy: -0.553 local terms energy: -138.391974 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -206.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.784508 (E_RNA) where: Base-Base interactions energy: -68.103 where: short stacking energy: -51.449 Base-Backbone interact. energy: -0.489 local terms energy: -138.795933 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -159.735436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.735436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.735436 (E_RNA) where: Base-Base interactions energy: -34.295 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.738 local terms energy: -124.701593 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.026 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -150.884694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.884694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.884694 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -30.254 Base-Backbone interact. energy: -0.229 local terms energy: -115.703067 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: 5.738 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -550.746950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746950 (E_RNA) where: Base-Base interactions energy: -343.351 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.593 local terms energy: -206.802933 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -41.816 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -531.136496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.136496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136496 (E_RNA) where: Base-Base interactions energy: -345.388 where: short stacking energy: -157.680 Base-Backbone interact. energy: 0.729 local terms energy: -186.477266 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -331.580769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.580769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.580769 (E_RNA) where: Base-Base interactions energy: -183.633 where: short stacking energy: -87.378 Base-Backbone interact. energy: 0.616 local terms energy: -148.971819 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -367.293131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.293131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293131 (E_RNA) where: Base-Base interactions energy: -206.760 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.014 local terms energy: -160.519073 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -220.816939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.816939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.816939 (E_RNA) where: Base-Base interactions energy: -85.546 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.120 local terms energy: -135.150748 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -11.092 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -192.309215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.309215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.309215 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.559 local terms energy: -144.783755 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: 1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -183.583858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.583858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.583858 (E_RNA) where: Base-Base interactions energy: -55.671 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.452 local terms energy: -127.460884 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.826 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -179.410943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.410943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.410943 (E_RNA) where: Base-Base interactions energy: -50.093 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.295 local terms energy: -129.022655 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -2.359 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -156.442416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.442416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.442416 (E_RNA) where: Base-Base interactions energy: -42.513 where: short stacking energy: -35.243 Base-Backbone interact. energy: 0.646 local terms energy: -116.731749 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: 11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -158.512060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.512060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.512060 (E_RNA) where: Base-Base interactions energy: -44.942 where: short stacking energy: -43.026 Base-Backbone interact. energy: 0.386 local terms energy: -113.955410 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -537.904238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904238 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.284 local terms energy: -180.966893 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -32.588 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -530.806176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.806176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.806176 (E_RNA) where: Base-Base interactions energy: -336.747 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.906 local terms energy: -193.152366 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -41.261 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -366.378417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.378417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378417 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.045 local terms energy: -159.782457 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -377.599983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.599983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.599983 (E_RNA) where: Base-Base interactions energy: -218.312 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.546 local terms energy: -159.304863 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -207.445676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.445676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.445676 (E_RNA) where: Base-Base interactions energy: -73.373 where: short stacking energy: -68.431 Base-Backbone interact. energy: -0.277 local terms energy: -133.794980 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -174.447747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.447747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.447747 (E_RNA) where: Base-Base interactions energy: -43.513 where: short stacking energy: -37.817 Base-Backbone interact. energy: -1.434 local terms energy: -129.499819 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -191.295381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.295381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.295381 (E_RNA) where: Base-Base interactions energy: -66.349 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.229 local terms energy: -124.717275 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -14.901 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -159.749151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.749151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.749151 (E_RNA) where: Base-Base interactions energy: -42.929 where: short stacking energy: -41.187 Base-Backbone interact. energy: 0.357 local terms energy: -117.177457 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: 1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -158.943684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.943684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.943684 (E_RNA) where: Base-Base interactions energy: -41.803 where: short stacking energy: -38.770 Base-Backbone interact. energy: 2.457 local terms energy: -120.354857 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -148.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.380370 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -29.615 Base-Backbone interact. energy: 0.673 local terms energy: -112.992188 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: 9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -540.084444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.084444 (E_RNA) where: Base-Base interactions energy: -338.765 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.055 local terms energy: -201.264589 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -512.776371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.776371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.776371 (E_RNA) where: Base-Base interactions energy: -311.056 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.713 local terms energy: -201.007460 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -385.036658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.036658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.036658 (E_RNA) where: Base-Base interactions energy: -215.404 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.473 local terms energy: -169.160179 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -367.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.229668 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.083 local terms energy: -169.854450 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -198.685450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.685450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.685450 (E_RNA) where: Base-Base interactions energy: -59.970 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.580 local terms energy: -138.375853 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -206.441407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.441407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.441407 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -43.112 Base-Backbone interact. energy: -0.418 local terms energy: -146.988569 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -1.328 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -178.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.930659 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -50.046 Base-Backbone interact. energy: 1.829 local terms energy: -130.092593 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.579 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: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -150.743728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.743728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.743728 (E_RNA) where: Base-Base interactions energy: -34.575 where: short stacking energy: -30.033 Base-Backbone interact. energy: -0.246 local terms energy: -117.364330 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: 11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -147.075698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.075698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.075698 (E_RNA) where: Base-Base interactions energy: -36.946 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.671 local terms energy: -109.458926 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: 4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -149.049311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.049311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.049311 (E_RNA) where: Base-Base interactions energy: -34.851 where: short stacking energy: -32.608 Base-Backbone interact. energy: 0.067 local terms energy: -114.782773 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: 10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -545.493922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493922 (E_RNA) where: Base-Base interactions energy: -353.778 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.022 local terms energy: -191.693895 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -510.439272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.439272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.439272 (E_RNA) where: Base-Base interactions energy: -324.982 where: short stacking energy: -134.319 Base-Backbone interact. energy: 2.609 local terms energy: -188.066408 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -31.792 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -397.035507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.035507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.035507 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.109 local terms energy: -175.171908 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -332.684823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.684823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.684823 (E_RNA) where: Base-Base interactions energy: -186.946 where: short stacking energy: -85.003 Base-Backbone interact. energy: -1.000 local terms energy: -145.661606 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -236.403917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.403917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.403917 (E_RNA) where: Base-Base interactions energy: -93.226 where: short stacking energy: -83.141 Base-Backbone interact. energy: 0.467 local terms energy: -144.303414 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -192.168415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.168415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.168415 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.036 local terms energy: -130.655903 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -180.815275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.815275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.815275 (E_RNA) where: Base-Base interactions energy: -52.177 where: short stacking energy: -41.665 Base-Backbone interact. energy: -0.549 local terms energy: -128.955512 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -169.218457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.218457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.218457 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -45.896 Base-Backbone interact. energy: -0.975 local terms energy: -120.202187 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: 7.248 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: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -160.297643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.297643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.297643 (E_RNA) where: Base-Base interactions energy: -49.190 where: short stacking energy: -46.438 Base-Backbone interact. energy: 0.762 local terms energy: -112.002202 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: 9.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -151.439347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.439347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.439347 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -29.798 Base-Backbone interact. energy: 0.669 local terms energy: -106.971850 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -563.081885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081885 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.004 local terms energy: -204.052606 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -510.944589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.944589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944589 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.734 local terms energy: -199.438784 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -393.124935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.124935 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.708 local terms energy: -173.830301 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -343.369073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.369073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.369073 (E_RNA) where: Base-Base interactions energy: -177.445 where: short stacking energy: -104.412 Base-Backbone interact. energy: 1.353 local terms energy: -167.277675 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -231.816794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.816794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.816794 (E_RNA) where: Base-Base interactions energy: -91.815 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.583 local terms energy: -139.418549 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -189.532206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.532206 (E_RNA) where: Base-Base interactions energy: -51.845 where: short stacking energy: -51.945 Base-Backbone interact. energy: -0.074 local terms energy: -137.613737 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: 4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -176.607715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.607715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.607715 (E_RNA) where: Base-Base interactions energy: -51.515 where: short stacking energy: -38.449 Base-Backbone interact. energy: -0.427 local terms energy: -124.665971 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -163.789472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.789472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.789472 (E_RNA) where: Base-Base interactions energy: -43.603 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.172 local terms energy: -120.120546 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -14.989 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: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -154.959411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.959411 (E_RNA) where: Base-Base interactions energy: -47.782 where: short stacking energy: -30.235 Base-Backbone interact. energy: -0.849 local terms energy: -106.328688 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: 16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -158.934573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.934573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.934573 (E_RNA) where: Base-Base interactions energy: -46.711 where: short stacking energy: -33.874 Base-Backbone interact. energy: 1.714 local terms energy: -113.937001 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -550.213421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213421 (E_RNA) where: Base-Base interactions energy: -354.707 where: short stacking energy: -178.157 Base-Backbone interact. energy: -0.099 local terms energy: -195.406962 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -47.112 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -503.883284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.883284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.883284 (E_RNA) where: Base-Base interactions energy: -311.706 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.478 local terms energy: -191.698293 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -391.229258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.229258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.229258 (E_RNA) where: Base-Base interactions energy: -218.534 where: short stacking energy: -120.629 Base-Backbone interact. energy: 0.194 local terms energy: -172.889686 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -282.501226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.501226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.501226 (E_RNA) where: Base-Base interactions energy: -133.449 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.705 local terms energy: -148.347903 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -203.744089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.744089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.744089 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -48.926 Base-Backbone interact. energy: 1.524 local terms energy: -139.287557 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -207.130530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.130530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.130530 (E_RNA) where: Base-Base interactions energy: -74.637 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.114 local terms energy: -132.379159 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -6.328 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: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -185.677395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.677395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.677395 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -34.851 Base-Backbone interact. energy: 0.267 local terms energy: -123.745333 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: 8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -171.419606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.419606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.419606 (E_RNA) where: Base-Base interactions energy: -42.282 where: short stacking energy: -41.871 Base-Backbone interact. energy: 0.141 local terms energy: -129.580038 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -171.576749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.576749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.576749 (E_RNA) where: Base-Base interactions energy: -55.438 where: short stacking energy: -51.735 Base-Backbone interact. energy: 2.577 local terms energy: -119.923426 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.895 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: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -148.985563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.985563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.985563 (E_RNA) where: Base-Base interactions energy: -37.760 where: short stacking energy: -20.067 Base-Backbone interact. energy: -0.637 local terms energy: -110.922101 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: 13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -531.844136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.844136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.844136 (E_RNA) where: Base-Base interactions energy: -342.388 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.029 local terms energy: -189.427592 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -526.163212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.163212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.163212 (E_RNA) where: Base-Base interactions energy: -348.932 where: short stacking energy: -155.972 Base-Backbone interact. energy: 0.572 local terms energy: -177.803406 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -417.508627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.508627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.508627 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -122.400 Base-Backbone interact. energy: -0.138 local terms energy: -177.049001 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -27.390 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: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -257.205383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.205383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.205383 (E_RNA) where: Base-Base interactions energy: -112.389 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.587 local terms energy: -144.228825 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -1.727 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -216.155119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.155119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.155119 (E_RNA) where: Base-Base interactions energy: -92.153 where: short stacking energy: -79.291 Base-Backbone interact. energy: 0.847 local terms energy: -124.848994 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -210.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728561 (E_RNA) where: Base-Base interactions energy: -78.353 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.303 local terms energy: -132.072870 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -186.480393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.480393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.480393 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -42.649 Base-Backbone interact. energy: 0.217 local terms energy: -141.277961 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -181.255258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.255258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.255258 (E_RNA) where: Base-Base interactions energy: -48.841 where: short stacking energy: -42.799 Base-Backbone interact. energy: -0.395 local terms energy: -132.265801 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.666 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: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -159.741529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.741529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.741529 (E_RNA) where: Base-Base interactions energy: -46.734 where: short stacking energy: -43.396 Base-Backbone interact. energy: 1.270 local terms energy: -114.276546 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: 11.348 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -155.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.473421 (E_RNA) where: Base-Base interactions energy: -47.216 where: short stacking energy: -38.685 Base-Backbone interact. energy: -0.370 local terms energy: -107.887433 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: 6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -551.502814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502814 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.007 local terms energy: -202.900823 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -554.073620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073620 (E_RNA) where: Base-Base interactions energy: -359.504 where: short stacking energy: -173.615 Base-Backbone interact. energy: -1.932 local terms energy: -192.638194 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -404.632960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.632960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.632960 (E_RNA) where: Base-Base interactions energy: -243.242 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.590 local terms energy: -160.800461 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -269.602811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.602811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602811 (E_RNA) where: Base-Base interactions energy: -116.207 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.674 local terms energy: -152.954223 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -217.885821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.885821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.885821 (E_RNA) where: Base-Base interactions energy: -76.262 where: short stacking energy: -75.151 Base-Backbone interact. energy: -0.213 local terms energy: -142.392952 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -181.467026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.467026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.467026 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -48.392 Base-Backbone interact. energy: -0.011 local terms energy: -134.163394 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -198.091078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.091078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.091078 (E_RNA) where: Base-Base interactions energy: -61.838 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.471 local terms energy: -135.782882 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -173.688990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.688990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.688990 (E_RNA) where: Base-Base interactions energy: -43.890 where: short stacking energy: -43.781 Base-Backbone interact. energy: 0.228 local terms energy: -130.026923 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: 2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -158.531744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.531744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.531744 (E_RNA) where: Base-Base interactions energy: -35.251 where: short stacking energy: -30.352 Base-Backbone interact. energy: 3.851 local terms energy: -128.669673 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: 10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -165.439677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.439677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.439677 (E_RNA) where: Base-Base interactions energy: -45.117 where: short stacking energy: -44.356 Base-Backbone interact. energy: 3.252 local terms energy: -123.574583 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: 6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -554.726650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726650 (E_RNA) where: Base-Base interactions energy: -355.907 where: short stacking energy: -161.597 Base-Backbone interact. energy: 0.668 local terms energy: -199.487485 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -494.785414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.785414 (E_RNA) where: Base-Base interactions energy: -308.758 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.277 local terms energy: -185.749643 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -32.649 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -404.081993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.081993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.081993 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.110 local terms energy: -175.320457 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -333.001264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001264 (E_RNA) where: Base-Base interactions energy: -176.032 where: short stacking energy: -106.483 Base-Backbone interact. energy: -0.479 local terms energy: -157.977191 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -217.218364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.218364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.218364 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.729 local terms energy: -151.859645 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -190.325353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.325353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.325353 (E_RNA) where: Base-Base interactions energy: -70.591 where: short stacking energy: -53.864 Base-Backbone interact. energy: 0.961 local terms energy: -121.548747 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -177.611252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.611252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.611252 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.002 local terms energy: -115.294312 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -174.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.942058 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -44.082 Base-Backbone interact. energy: -0.031 local terms energy: -128.398803 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -156.540310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.540310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.540310 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -38.873 Base-Backbone interact. energy: 5.354 local terms energy: -121.296074 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: 8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -163.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.679146 (E_RNA) where: Base-Base interactions energy: -43.566 where: short stacking energy: -36.101 Base-Backbone interact. energy: -0.109 local terms energy: -120.004796 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: 8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -559.368781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.368781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.368781 (E_RNA) where: Base-Base interactions energy: -355.975 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.278 local terms energy: -203.115478 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -45.677 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -492.792349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.792349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792349 (E_RNA) where: Base-Base interactions energy: -306.942 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.236 local terms energy: -186.513779 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -431.116048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.116048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.116048 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.221 local terms energy: -170.264670 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -307.659979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.659979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.659979 (E_RNA) where: Base-Base interactions energy: -156.908 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.264 local terms energy: -150.725866 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -202.148112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.148112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.148112 (E_RNA) where: Base-Base interactions energy: -70.579 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.050 local terms energy: -131.775817 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -190.290520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.290520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.290520 (E_RNA) where: Base-Base interactions energy: -63.699 where: short stacking energy: -52.221 Base-Backbone interact. energy: 0.919 local terms energy: -128.192840 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -170.472395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.472395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.472395 (E_RNA) where: Base-Base interactions energy: -33.561 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.853 local terms energy: -137.628856 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: 3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -184.845707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.845707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.845707 (E_RNA) where: Base-Base interactions energy: -61.530 where: short stacking energy: -49.660 Base-Backbone interact. energy: 2.201 local terms energy: -125.516980 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -173.523082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.523082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.523082 (E_RNA) where: Base-Base interactions energy: -53.814 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.471 local terms energy: -119.238140 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: 6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -161.961210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.961210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.961210 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -36.361 Base-Backbone interact. energy: 0.762 local terms energy: -113.913135 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -550.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764976 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.011 local terms energy: -203.881518 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -32.702 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -473.114678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.114678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.114678 (E_RNA) where: Base-Base interactions energy: -288.295 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.422 local terms energy: -184.397463 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -440.844864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.844864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.844864 (E_RNA) where: Base-Base interactions energy: -262.414 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.176 local terms energy: -178.254813 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -326.640573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.640573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.640573 (E_RNA) where: Base-Base interactions energy: -174.015 where: short stacking energy: -90.493 Base-Backbone interact. energy: -0.578 local terms energy: -152.046855 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -30.421 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -203.201207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.201207 (E_RNA) where: Base-Base interactions energy: -61.007 where: short stacking energy: -56.356 Base-Backbone interact. energy: -0.686 local terms energy: -141.831097 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -193.727926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.727926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.727926 (E_RNA) where: Base-Base interactions energy: -57.838 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.227 local terms energy: -136.468263 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -178.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.314481 (E_RNA) where: Base-Base interactions energy: -44.831 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.712 local terms energy: -132.771451 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: 8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -172.016370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.016370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.016370 (E_RNA) where: Base-Base interactions energy: -51.222 where: short stacking energy: -41.649 Base-Backbone interact. energy: 0.425 local terms energy: -121.219580 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: 4.796 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -162.398068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.398068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.398068 (E_RNA) where: Base-Base interactions energy: -51.880 where: short stacking energy: -38.749 Base-Backbone interact. energy: -0.581 local terms energy: -109.937385 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -151.476489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.476489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.476489 (E_RNA) where: Base-Base interactions energy: -47.511 where: short stacking energy: -35.708 Base-Backbone interact. energy: 4.229 local terms energy: -108.466129 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -523.960000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.960000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.960000 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.025 local terms energy: -184.584391 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -33.536 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -485.791374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.791374 (E_RNA) where: Base-Base interactions energy: -295.861 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.239 local terms energy: -189.690919 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -433.697833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.697833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.697833 (E_RNA) where: Base-Base interactions energy: -251.255 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.326 local terms energy: -182.116409 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -33.747 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -340.199651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.199651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.199651 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.914 local terms energy: -157.416259 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -17.790 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -215.623977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.623977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.623977 (E_RNA) where: Base-Base interactions energy: -61.467 where: short stacking energy: -59.230 Base-Backbone interact. energy: -0.406 local terms energy: -153.750795 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -207.757988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.757988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.757988 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.407 local terms energy: -139.148373 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -190.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.576688 (E_RNA) where: Base-Base interactions energy: -70.360 where: short stacking energy: -45.528 Base-Backbone interact. energy: -0.398 local terms energy: -120.789677 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -177.532693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.532693 (E_RNA) where: Base-Base interactions energy: -52.329 where: short stacking energy: -53.442 Base-Backbone interact. energy: -1.315 local terms energy: -123.888754 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -4.515 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -156.532599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.532599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.532599 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -36.984 Base-Backbone interact. energy: 2.417 local terms energy: -116.819781 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: 6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -153.363200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.363200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.363200 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.382 local terms energy: -113.431237 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -535.653980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653980 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.496 local terms energy: -195.937008 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -20.370 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -482.326677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.326677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.326677 (E_RNA) where: Base-Base interactions energy: -296.239 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.221 local terms energy: -186.309134 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -430.456017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.456017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.456017 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -132.695 Base-Backbone interact. energy: 1.128 local terms energy: -169.358631 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -313.141073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.141073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.141073 (E_RNA) where: Base-Base interactions energy: -164.338 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.457 local terms energy: -149.550611 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -221.591461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.591461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.591461 (E_RNA) where: Base-Base interactions energy: -89.320 where: short stacking energy: -64.209 Base-Backbone interact. energy: 1.977 local terms energy: -134.248107 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -2.006 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -219.363117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.363117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.363117 (E_RNA) where: Base-Base interactions energy: -75.914 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.911 local terms energy: -142.538587 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -179.423597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.423597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.423597 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.118 local terms energy: -122.934902 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -177.262752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.262752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.262752 (E_RNA) where: Base-Base interactions energy: -45.728 where: short stacking energy: -41.966 Base-Backbone interact. energy: -0.831 local terms energy: -130.703075 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -3.457 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -160.594942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.594942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.594942 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -34.334 Base-Backbone interact. energy: -0.371 local terms energy: -126.704575 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -153.982279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.982279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.982279 (E_RNA) where: Base-Base interactions energy: -54.198 where: short stacking energy: -43.135 Base-Backbone interact. energy: 2.002 local terms energy: -101.786238 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: 5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -534.734126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.734126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.734126 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.004 local terms energy: -190.229324 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -29.190 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -488.268574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.268574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.268574 (E_RNA) where: Base-Base interactions energy: -301.130 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.225 local terms energy: -187.308446 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -414.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.706249 (E_RNA) where: Base-Base interactions energy: -244.723 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.855 local terms energy: -169.128867 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -27.657 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -307.628764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.628764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.628764 (E_RNA) where: Base-Base interactions energy: -144.462 where: short stacking energy: -95.145 Base-Backbone interact. energy: -1.113 local terms energy: -162.053332 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -17.884 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -210.403657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.403657 (E_RNA) where: Base-Base interactions energy: -66.360 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.243 local terms energy: -143.800313 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -186.674242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.674242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.674242 (E_RNA) where: Base-Base interactions energy: -42.466 where: short stacking energy: -33.578 Base-Backbone interact. energy: -1.095 local terms energy: -143.475674 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: 4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -186.598830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.598830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.598830 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.715 local terms energy: -123.983370 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -177.704820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.704820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.704820 (E_RNA) where: Base-Base interactions energy: -57.839 where: short stacking energy: -57.839 Base-Backbone interact. energy: -0.336 local terms energy: -121.482376 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -154.284883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.284883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.284883 (E_RNA) where: Base-Base interactions energy: -26.483 where: short stacking energy: -23.632 Base-Backbone interact. energy: -0.269 local terms energy: -127.532997 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: 7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -162.965013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.965013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.965013 (E_RNA) where: Base-Base interactions energy: -48.828 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.332 local terms energy: -113.804877 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: 2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -530.541324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.541324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.541324 (E_RNA) where: Base-Base interactions energy: -330.975 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.248 local terms energy: -199.317957 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -22.387 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -500.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.131891 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.217 local terms energy: -194.360282 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -406.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.353225 (E_RNA) where: Base-Base interactions energy: -244.647 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.125 local terms energy: -162.209372 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -294.583866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.583866 (E_RNA) where: Base-Base interactions energy: -139.017 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.425 local terms energy: -158.402547 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -211.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.259653 (E_RNA) where: Base-Base interactions energy: -61.382 where: short stacking energy: -47.259 Base-Backbone interact. energy: 0.948 local terms energy: -150.825580 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -5.975 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -184.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.589198 (E_RNA) where: Base-Base interactions energy: -43.263 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.388 local terms energy: -142.049244 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: 2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -194.770304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.770304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.770304 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.225 local terms energy: -123.642183 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -174.473372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.473372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.473372 (E_RNA) where: Base-Base interactions energy: -47.379 where: short stacking energy: -47.379 Base-Backbone interact. energy: -1.353 local terms energy: -125.741918 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -163.678201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.678201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.678201 (E_RNA) where: Base-Base interactions energy: -51.354 where: short stacking energy: -39.473 Base-Backbone interact. energy: 1.386 local terms energy: -113.710744 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: 11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -136.529062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.529062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.529062 (E_RNA) where: Base-Base interactions energy: -34.063 where: short stacking energy: -32.755 Base-Backbone interact. energy: -0.791 local terms energy: -103.638259 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: 4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -528.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.866616 (E_RNA) where: Base-Base interactions energy: -334.867 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.102 local terms energy: -195.538441 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -500.472189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.472189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472189 (E_RNA) where: Base-Base interactions energy: -309.973 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.113 local terms energy: -190.386286 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -24.616 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -390.098366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.098366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.098366 (E_RNA) where: Base-Base interactions energy: -224.433 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.553 local terms energy: -165.112327 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -313.208570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.208570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208570 (E_RNA) where: Base-Base interactions energy: -161.208 where: short stacking energy: -85.632 Base-Backbone interact. energy: 2.192 local terms energy: -155.507165 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -232.982899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.982899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.982899 (E_RNA) where: Base-Base interactions energy: -110.368 where: short stacking energy: -82.488 Base-Backbone interact. energy: 2.341 local terms energy: -125.138831 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -219.139184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.139184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.139184 (E_RNA) where: Base-Base interactions energy: -75.194 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.992 local terms energy: -142.953058 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -200.202481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.202481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.202481 (E_RNA) where: Base-Base interactions energy: -68.171 where: short stacking energy: -60.355 Base-Backbone interact. energy: -1.013 local terms energy: -131.018500 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -175.990853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.990853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.990853 (E_RNA) where: Base-Base interactions energy: -46.494 where: short stacking energy: -42.061 Base-Backbone interact. energy: -0.617 local terms energy: -129.977287 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: 3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -165.950200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.950200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.950200 (E_RNA) where: Base-Base interactions energy: -50.053 where: short stacking energy: -39.455 Base-Backbone interact. energy: 1.996 local terms energy: -117.893074 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -145.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.238718 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -40.132 Base-Backbone interact. energy: -0.327 local terms energy: -104.332719 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: 9.268 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -526.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553900 (E_RNA) where: Base-Base interactions energy: -323.925 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.205 local terms energy: -202.423703 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -28.687 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -510.731528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.731528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.731528 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.077 local terms energy: -181.694606 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -404.370429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.370429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.370429 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -113.128 Base-Backbone interact. energy: 0.151 local terms energy: -180.631499 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -316.511959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.511959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.511959 (E_RNA) where: Base-Base interactions energy: -158.383 where: short stacking energy: -84.046 Base-Backbone interact. energy: -0.160 local terms energy: -157.969222 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -212.835481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.835481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.835481 (E_RNA) where: Base-Base interactions energy: -73.462 where: short stacking energy: -46.657 Base-Backbone interact. energy: -1.021 local terms energy: -138.351862 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -242.569474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.569474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.569474 (E_RNA) where: Base-Base interactions energy: -100.978 where: short stacking energy: -64.866 Base-Backbone interact. energy: -0.437 local terms energy: -141.527115 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -187.475247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.475247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.475247 (E_RNA) where: Base-Base interactions energy: -61.997 where: short stacking energy: -61.249 Base-Backbone interact. energy: 0.937 local terms energy: -127.799374 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -180.664952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.664952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.664952 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -56.529 Base-Backbone interact. energy: -2.353 local terms energy: -123.277014 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: 4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -167.114535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.114535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.114535 (E_RNA) where: Base-Base interactions energy: -45.522 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.838 local terms energy: -120.754143 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -151.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.250514 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -38.610 Base-Backbone interact. energy: 0.999 local terms energy: -110.606430 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: 4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -538.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269030 (E_RNA) where: Base-Base interactions energy: -326.873 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.244 local terms energy: -211.151998 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -46.945 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: 127 Temperature: 0.950000 Total energy: -515.429256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.429256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429256 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.785 local terms energy: -187.910510 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -400.322603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.322603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.322603 (E_RNA) where: Base-Base interactions energy: -217.257 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.477 local terms energy: -182.588508 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -305.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.362091 (E_RNA) where: Base-Base interactions energy: -172.411 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.233 local terms energy: -133.663015 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -216.696112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.696112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.696112 (E_RNA) where: Base-Base interactions energy: -77.414 where: short stacking energy: -62.077 Base-Backbone interact. energy: 0.120 local terms energy: -139.402354 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -255.123067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.123067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.123067 (E_RNA) where: Base-Base interactions energy: -114.875 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.198 local terms energy: -140.050563 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -22.809 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -171.669546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.669546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.669546 (E_RNA) where: Base-Base interactions energy: -52.041 where: short stacking energy: -48.559 Base-Backbone interact. energy: 0.597 local terms energy: -120.542174 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: 6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -164.815106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.815106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.815106 (E_RNA) where: Base-Base interactions energy: -58.911 where: short stacking energy: -39.586 Base-Backbone interact. energy: 1.791 local terms energy: -108.464554 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: 6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -149.775951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.775951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.775951 (E_RNA) where: Base-Base interactions energy: -30.797 where: short stacking energy: -28.050 Base-Backbone interact. energy: 1.575 local terms energy: -122.927548 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -157.811678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.811678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.811678 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.490 local terms energy: -111.035671 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: 4.677 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -529.806981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806981 (E_RNA) where: Base-Base interactions energy: -337.217 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.769 local terms energy: -191.919468 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -510.231914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.231914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.231914 (E_RNA) where: Base-Base interactions energy: -314.676 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.495 local terms energy: -195.194781 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -30.651 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: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -408.883898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.883898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.883898 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -110.713 Base-Backbone interact. energy: -0.081 local terms energy: -182.271471 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -28.366 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -298.828730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.828730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.828730 (E_RNA) where: Base-Base interactions energy: -136.229 where: short stacking energy: -68.037 Base-Backbone interact. energy: -0.330 local terms energy: -162.594585 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -256.008395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.008395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.008395 (E_RNA) where: Base-Base interactions energy: -104.202 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.211 local terms energy: -151.594891 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -234.414807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.414807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.414807 (E_RNA) where: Base-Base interactions energy: -84.736 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.255 local terms energy: -149.423423 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: 3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -183.354238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.354238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.354238 (E_RNA) where: Base-Base interactions energy: -52.138 where: short stacking energy: -52.153 Base-Backbone interact. energy: -1.339 local terms energy: -131.091514 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -168.098025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.098025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.098025 (E_RNA) where: Base-Base interactions energy: -65.970 where: short stacking energy: -49.403 Base-Backbone interact. energy: 0.220 local terms energy: -102.348162 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: 5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -162.041510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.041510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.041510 (E_RNA) where: Base-Base interactions energy: -53.238 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.481 local terms energy: -108.322172 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: 7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -152.926104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.926104 (E_RNA) where: Base-Base interactions energy: -33.477 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.424 local terms energy: -123.700418 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -542.310001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.310001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310001 (E_RNA) where: Base-Base interactions energy: -338.049 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.662 local terms energy: -203.949406 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -499.813168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.813168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.813168 (E_RNA) where: Base-Base interactions energy: -318.226 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.112 local terms energy: -181.545403 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -396.160440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.160440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.160440 (E_RNA) where: Base-Base interactions energy: -237.867 where: short stacking energy: -125.665 Base-Backbone interact. energy: -0.695 local terms energy: -157.598171 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -298.463944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.463944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.463944 (E_RNA) where: Base-Base interactions energy: -122.442 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.648 local terms energy: -175.374523 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -295.679407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.679407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.679407 (E_RNA) where: Base-Base interactions energy: -137.883 where: short stacking energy: -81.038 Base-Backbone interact. energy: -0.573 local terms energy: -157.223610 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -232.372831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.372831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372831 (E_RNA) where: Base-Base interactions energy: -89.336 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.442 local terms energy: -143.642559 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -189.325746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.325746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.325746 (E_RNA) where: Base-Base interactions energy: -63.518 where: short stacking energy: -55.571 Base-Backbone interact. energy: 0.957 local terms energy: -129.596497 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -24.759 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: 2.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -170.759846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.759846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.759846 (E_RNA) where: Base-Base interactions energy: -53.700 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.115 local terms energy: -117.078584 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: 9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -153.319069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.319069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.319069 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.279 local terms energy: -108.178185 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -150.267250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.267250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.267250 (E_RNA) where: Base-Base interactions energy: -44.131 where: short stacking energy: -44.131 Base-Backbone interact. energy: 0.187 local terms energy: -107.240689 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: 6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -540.224352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.224352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.224352 (E_RNA) where: Base-Base interactions energy: -344.152 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.054 local terms energy: -196.405317 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -507.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013209 (E_RNA) where: Base-Base interactions energy: -317.328 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.609 local terms energy: -189.076675 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -20.778 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -408.505136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.505136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.505136 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -116.556 Base-Backbone interact. energy: 0.098 local terms energy: -169.122310 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -271.143807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.143807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.143807 (E_RNA) where: Base-Base interactions energy: -122.507 where: short stacking energy: -84.488 Base-Backbone interact. energy: -0.220 local terms energy: -148.415988 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -252.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.156815 (E_RNA) where: Base-Base interactions energy: -108.195 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.598 local terms energy: -143.669988 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -258.272789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.272789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.272789 (E_RNA) where: Base-Base interactions energy: -109.265 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.181 local terms energy: -149.644827 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -172.323174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.323174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.323174 (E_RNA) where: Base-Base interactions energy: -52.427 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.346 local terms energy: -119.920525 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: 7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -168.549098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.549098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.549098 (E_RNA) where: Base-Base interactions energy: -41.247 where: short stacking energy: -31.897 Base-Backbone interact. energy: -0.198 local terms energy: -127.104183 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -154.588505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.588505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.588505 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -45.747 Base-Backbone interact. energy: 0.030 local terms energy: -109.299658 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: 8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -157.975326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.975326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.975326 (E_RNA) where: Base-Base interactions energy: -29.997 where: short stacking energy: -27.773 Base-Backbone interact. energy: -0.382 local terms energy: -127.595715 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 2.950 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -541.375242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.375242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.375242 (E_RNA) where: Base-Base interactions energy: -337.812 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.092 local terms energy: -203.471903 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -494.669338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.669338 (E_RNA) where: Base-Base interactions energy: -301.500 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.063 local terms energy: -193.445145 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -382.024143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.024143 (E_RNA) where: Base-Base interactions energy: -217.196 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.612 local terms energy: -167.853353 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -271.660825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.660825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.660825 (E_RNA) where: Base-Base interactions energy: -111.146 where: short stacking energy: -78.809 Base-Backbone interact. energy: 4.037 local terms energy: -165.668682 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -261.347832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.347832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.347832 (E_RNA) where: Base-Base interactions energy: -115.076 where: short stacking energy: -79.346 Base-Backbone interact. energy: 2.021 local terms energy: -149.562028 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -10.554 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -202.200743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.200743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.200743 (E_RNA) where: Base-Base interactions energy: -58.502 where: short stacking energy: -39.407 Base-Backbone interact. energy: 2.502 local terms energy: -146.659549 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -232.443550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.443550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.443550 (E_RNA) where: Base-Base interactions energy: -108.536 where: short stacking energy: -49.491 Base-Backbone interact. energy: 0.503 local terms energy: -124.410950 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -169.194832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.194832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.194832 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.759 local terms energy: -120.145481 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -155.632969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.632969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.632969 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.862 local terms energy: -104.599635 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: 11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -163.643765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.643765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.643765 (E_RNA) where: Base-Base interactions energy: -48.654 where: short stacking energy: -48.497 Base-Backbone interact. energy: 0.431 local terms energy: -115.420254 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -555.263950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263950 (E_RNA) where: Base-Base interactions energy: -345.912 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.230 local terms energy: -209.121722 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -474.311382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.311382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.311382 (E_RNA) where: Base-Base interactions energy: -291.876 where: short stacking energy: -133.832 Base-Backbone interact. energy: 0.152 local terms energy: -182.587170 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -24.472 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: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -405.786781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.786781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.786781 (E_RNA) where: Base-Base interactions energy: -228.486 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.901 local terms energy: -176.734117 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -265.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.408957 (E_RNA) where: Base-Base interactions energy: -112.300 where: short stacking energy: -85.004 Base-Backbone interact. energy: -1.287 local terms energy: -151.821514 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -10.644 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -285.045470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.045470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.045470 (E_RNA) where: Base-Base interactions energy: -126.564 where: short stacking energy: -91.452 Base-Backbone interact. energy: 0.941 local terms energy: -161.157019 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -199.836095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.836095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.836095 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -57.600 Base-Backbone interact. energy: 0.580 local terms energy: -140.969434 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -208.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.096214 (E_RNA) where: Base-Base interactions energy: -79.024 where: short stacking energy: -71.739 Base-Backbone interact. energy: -1.313 local terms energy: -127.772243 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -227.619908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.619908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.619908 (E_RNA) where: Base-Base interactions energy: -95.220 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.147 local terms energy: -132.252905 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -149.146520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.146520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.146520 (E_RNA) where: Base-Base interactions energy: -29.272 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.694 local terms energy: -119.181278 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: 13.722 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -154.395946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.395946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.395946 (E_RNA) where: Base-Base interactions energy: -34.537 where: short stacking energy: -34.537 Base-Backbone interact. energy: -0.698 local terms energy: -121.399234 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -552.448617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448617 (E_RNA) where: Base-Base interactions energy: -352.412 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.040 local terms energy: -199.996125 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -483.033663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.033663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.033663 (E_RNA) where: Base-Base interactions energy: -300.960 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.183 local terms energy: -181.890745 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -28.840 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -379.649607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.649607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649607 (E_RNA) where: Base-Base interactions energy: -210.755 where: short stacking energy: -97.476 Base-Backbone interact. energy: -0.194 local terms energy: -168.700576 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -276.819400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.819400 (E_RNA) where: Base-Base interactions energy: -123.627 where: short stacking energy: -85.429 Base-Backbone interact. energy: -0.481 local terms energy: -152.800816 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -247.447479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.447479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.447479 (E_RNA) where: Base-Base interactions energy: -102.764 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.523 local terms energy: -144.347671 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -187.894733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.894733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.894733 (E_RNA) where: Base-Base interactions energy: -49.946 where: short stacking energy: -44.012 Base-Backbone interact. energy: 3.956 local terms energy: -141.904467 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -167.397811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.397811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.397811 (E_RNA) where: Base-Base interactions energy: -42.619 where: short stacking energy: -42.597 Base-Backbone interact. energy: -1.124 local terms energy: -123.654881 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: 8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -216.094148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.094148 (E_RNA) where: Base-Base interactions energy: -94.153 where: short stacking energy: -48.360 Base-Backbone interact. energy: 0.539 local terms energy: -122.479928 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -182.233909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.233909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.233909 (E_RNA) where: Base-Base interactions energy: -57.861 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.517 local terms energy: -123.855630 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 3.801 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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -149.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.417773 (E_RNA) where: Base-Base interactions energy: -38.047 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.363 local terms energy: -111.008165 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 7.242 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: 134 Temperature: 0.900000 Total energy: -547.276408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276408 (E_RNA) where: Base-Base interactions energy: -345.159 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.356 local terms energy: -201.761570 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -37.013 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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -486.854237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.854237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.854237 (E_RNA) where: Base-Base interactions energy: -295.274 where: short stacking energy: -133.339 Base-Backbone interact. energy: -1.130 local terms energy: -190.450004 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -387.660293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.660293 (E_RNA) where: Base-Base interactions energy: -220.682 where: short stacking energy: -113.397 Base-Backbone interact. energy: -1.801 local terms energy: -165.177422 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -290.876220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.876220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.876220 (E_RNA) where: Base-Base interactions energy: -126.867 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.443 local terms energy: -163.565708 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -240.486867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.486867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.486867 (E_RNA) where: Base-Base interactions energy: -89.452 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.269 local terms energy: -150.765634 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -206.951626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.951626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.951626 (E_RNA) where: Base-Base interactions energy: -78.147 where: short stacking energy: -57.761 Base-Backbone interact. energy: -0.247 local terms energy: -128.877160 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -242.763431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.763431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.763431 (E_RNA) where: Base-Base interactions energy: -99.581 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.266 local terms energy: -142.915712 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -162.374781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.374781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.374781 (E_RNA) where: Base-Base interactions energy: -44.227 where: short stacking energy: -42.691 Base-Backbone interact. energy: 0.958 local terms energy: -119.104864 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -16.309 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -164.562612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.562612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.562612 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -39.417 Base-Backbone interact. energy: -0.273 local terms energy: -127.449578 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: 8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -151.995652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.995652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.995652 (E_RNA) where: Base-Base interactions energy: -46.615 where: short stacking energy: -45.694 Base-Backbone interact. energy: 5.783 local terms energy: -112.457107 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: 9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -530.255489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.255489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.255489 (E_RNA) where: Base-Base interactions energy: -328.356 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.329 local terms energy: -201.570762 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -501.427884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.427884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427884 (E_RNA) where: Base-Base interactions energy: -302.912 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.036 local terms energy: -198.652104 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -386.610462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610462 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.210 local terms energy: -163.982039 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -21.667 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -290.734658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.734658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.734658 (E_RNA) where: Base-Base interactions energy: -138.667 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.584 local terms energy: -152.242552 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -203.307387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.307387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.307387 (E_RNA) where: Base-Base interactions energy: -62.365 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.928 local terms energy: -140.955126 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -199.415006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.415006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.415006 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.353 local terms energy: -130.434544 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -221.529215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.529215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.529215 (E_RNA) where: Base-Base interactions energy: -89.898 where: short stacking energy: -54.274 Base-Backbone interact. energy: -0.048 local terms energy: -131.583314 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -172.090648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.090648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.090648 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -40.691 Base-Backbone interact. energy: 0.978 local terms energy: -131.702580 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -156.364877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.364877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.364877 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -33.423 Base-Backbone interact. energy: -0.285 local terms energy: -114.893049 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: 9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -145.614159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.614159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.614159 (E_RNA) where: Base-Base interactions energy: -33.698 where: short stacking energy: -28.384 Base-Backbone interact. energy: -0.378 local terms energy: -111.587616 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: 5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -558.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775404 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.369 local terms energy: -206.668158 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -513.569021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.569021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569021 (E_RNA) where: Base-Base interactions energy: -329.397 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.315 local terms energy: -183.856680 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -400.082319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.082319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.082319 (E_RNA) where: Base-Base interactions energy: -229.350 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.254 local terms energy: -170.478982 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -287.359987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.359987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.359987 (E_RNA) where: Base-Base interactions energy: -137.840 where: short stacking energy: -89.681 Base-Backbone interact. energy: 0.263 local terms energy: -149.783587 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -213.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.535776 (E_RNA) where: Base-Base interactions energy: -76.169 where: short stacking energy: -76.169 Base-Backbone interact. energy: -0.152 local terms energy: -137.214867 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -201.417540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.417540 (E_RNA) where: Base-Base interactions energy: -62.340 where: short stacking energy: -53.983 Base-Backbone interact. energy: 0.276 local terms energy: -139.353342 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.530 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -179.475393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.475393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.475393 (E_RNA) where: Base-Base interactions energy: -50.163 where: short stacking energy: -50.163 Base-Backbone interact. energy: -1.208 local terms energy: -128.500405 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -224.500238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.500238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.500238 (E_RNA) where: Base-Base interactions energy: -101.686 where: short stacking energy: -60.527 Base-Backbone interact. energy: 3.236 local terms energy: -127.252733 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -171.851404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.851404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.851404 (E_RNA) where: Base-Base interactions energy: -47.290 where: short stacking energy: -47.290 Base-Backbone interact. energy: -0.438 local terms energy: -124.477526 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -147.241971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.241971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.241971 (E_RNA) where: Base-Base interactions energy: -32.965 where: short stacking energy: -30.470 Base-Backbone interact. energy: 1.775 local terms energy: -116.051757 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -562.704561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704561 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.197 local terms energy: -194.945481 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -483.253362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.253362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.253362 (E_RNA) where: Base-Base interactions energy: -300.833 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.114 local terms energy: -182.306405 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -392.892647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.892647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892647 (E_RNA) where: Base-Base interactions energy: -217.533 where: short stacking energy: -114.742 Base-Backbone interact. energy: -0.272 local terms energy: -175.242096 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -309.122102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.122102 (E_RNA) where: Base-Base interactions energy: -147.068 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.168 local terms energy: -162.189375 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -219.754938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.754938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.754938 (E_RNA) where: Base-Base interactions energy: -74.530 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.269 local terms energy: -144.956426 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -195.589022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.589022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.589022 (E_RNA) where: Base-Base interactions energy: -59.231 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.085 local terms energy: -136.273075 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.677 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -182.301163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.301163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.301163 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.256 local terms energy: -128.589522 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: 5.448 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -211.138020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.138020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.138020 (E_RNA) where: Base-Base interactions energy: -77.697 where: short stacking energy: -35.503 Base-Backbone interact. energy: -0.399 local terms energy: -133.042070 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: 8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -164.919352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.919352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.919352 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -39.631 Base-Backbone interact. energy: -0.823 local terms energy: -112.417328 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: 8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -144.957515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.957515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.957515 (E_RNA) where: Base-Base interactions energy: -39.307 where: short stacking energy: -35.767 Base-Backbone interact. energy: 2.044 local terms energy: -107.993534 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -540.211499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.211499 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.984 local terms energy: -204.793162 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -46.510 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -511.265431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.265431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265431 (E_RNA) where: Base-Base interactions energy: -323.384 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.021 local terms energy: -187.860523 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -386.073997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.073997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.073997 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -108.510 Base-Backbone interact. energy: -0.081 local terms energy: -157.340802 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -290.185536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.185536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.185536 (E_RNA) where: Base-Base interactions energy: -144.728 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.268 local terms energy: -145.422495 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -219.452995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.452995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.452995 (E_RNA) where: Base-Base interactions energy: -54.323 where: short stacking energy: -54.323 Base-Backbone interact. energy: -0.393 local terms energy: -164.736482 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -198.061109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.061109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.061109 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -43.799 Base-Backbone interact. energy: 0.511 local terms energy: -135.739655 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -177.545074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.545074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.545074 (E_RNA) where: Base-Base interactions energy: -50.703 where: short stacking energy: -44.961 Base-Backbone interact. energy: -0.505 local terms energy: -126.366100 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: 3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -175.691855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.691855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.691855 (E_RNA) where: Base-Base interactions energy: -40.272 where: short stacking energy: -39.239 Base-Backbone interact. energy: -0.855 local terms energy: -135.120200 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -156.209766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.209766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.209766 (E_RNA) where: Base-Base interactions energy: -47.958 where: short stacking energy: -46.539 Base-Backbone interact. energy: 0.706 local terms energy: -108.963876 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: 6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -152.043230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.043230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.043230 (E_RNA) where: Base-Base interactions energy: -38.214 where: short stacking energy: -38.414 Base-Backbone interact. energy: 0.051 local terms energy: -116.038489 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -574.595047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595047 (E_RNA) where: Base-Base interactions energy: -365.760 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.930 local terms energy: -207.905068 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -506.889131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.889131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.889131 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -149.866 Base-Backbone interact. energy: 0.371 local terms energy: -181.497888 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -41.627 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: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -395.238044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.238044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.238044 (E_RNA) where: Base-Base interactions energy: -231.246 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.088 local terms energy: -163.904644 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -271.905519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.905519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.905519 (E_RNA) where: Base-Base interactions energy: -122.771 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.285 local terms energy: -148.849454 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -200.720996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.720996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.720996 (E_RNA) where: Base-Base interactions energy: -55.756 where: short stacking energy: -54.249 Base-Backbone interact. energy: -0.273 local terms energy: -144.692569 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -204.517856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.517856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.517856 (E_RNA) where: Base-Base interactions energy: -69.456 where: short stacking energy: -47.144 Base-Backbone interact. energy: 0.189 local terms energy: -135.251286 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: 7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -190.904617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.904617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.904617 (E_RNA) where: Base-Base interactions energy: -68.297 where: short stacking energy: -54.058 Base-Backbone interact. energy: 0.001 local terms energy: -124.997884 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -162.705740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.705740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.705740 (E_RNA) where: Base-Base interactions energy: -48.322 where: short stacking energy: -43.921 Base-Backbone interact. energy: 0.851 local terms energy: -115.234435 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: 4.457 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -162.276409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.276409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.276409 (E_RNA) where: Base-Base interactions energy: -46.714 where: short stacking energy: -46.714 Base-Backbone interact. energy: -0.199 local terms energy: -115.801312 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -151.247176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.247176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.247176 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -34.075 Base-Backbone interact. energy: -0.400 local terms energy: -107.800762 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -552.072471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.072471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072471 (E_RNA) where: Base-Base interactions energy: -357.108 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.507 local terms energy: -194.457302 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -35.695 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -504.763731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763731 (E_RNA) where: Base-Base interactions energy: -307.794 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.695 local terms energy: -196.274548 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -34.489 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: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -400.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.280993 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.041 local terms energy: -174.499603 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -26.477 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -279.838113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.838113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.838113 (E_RNA) where: Base-Base interactions energy: -124.081 where: short stacking energy: -80.509 Base-Backbone interact. energy: -0.125 local terms energy: -158.050300 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -234.952726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.952726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.952726 (E_RNA) where: Base-Base interactions energy: -91.464 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.423 local terms energy: -143.065379 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -191.938758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.938758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.938758 (E_RNA) where: Base-Base interactions energy: -70.210 where: short stacking energy: -61.042 Base-Backbone interact. energy: -0.340 local terms energy: -121.570872 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -171.127876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.127876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.127876 (E_RNA) where: Base-Base interactions energy: -47.246 where: short stacking energy: -47.246 Base-Backbone interact. energy: -0.396 local terms energy: -124.879479 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: 5.653 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -210.980317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.980317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.980317 (E_RNA) where: Base-Base interactions energy: -72.377 where: short stacking energy: -51.916 Base-Backbone interact. energy: -0.471 local terms energy: -138.132535 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -161.439866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.439866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.439866 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.475 local terms energy: -118.129299 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: 6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -137.033356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.033356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.033356 (E_RNA) where: Base-Base interactions energy: -42.806 where: short stacking energy: -34.822 Base-Backbone interact. energy: 3.774 local terms energy: -99.021400 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: 9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -552.345336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345336 (E_RNA) where: Base-Base interactions energy: -367.616 where: short stacking energy: -162.095 Base-Backbone interact. energy: 0.249 local terms energy: -184.978253 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -520.260698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.260698 (E_RNA) where: Base-Base interactions energy: -338.828 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.217 local terms energy: -181.215880 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -42.756 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -386.186186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.186186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186186 (E_RNA) where: Base-Base interactions energy: -212.004 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.442 local terms energy: -174.161117 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -298.214747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.214747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.214747 (E_RNA) where: Base-Base interactions energy: -140.209 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.786 local terms energy: -157.225974 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -249.769320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.769320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.769320 (E_RNA) where: Base-Base interactions energy: -90.724 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.172 local terms energy: -160.487133 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -209.197321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.197321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.197321 (E_RNA) where: Base-Base interactions energy: -66.131 where: short stacking energy: -59.610 Base-Backbone interact. energy: -0.295 local terms energy: -142.770715 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -195.779442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.779442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779442 (E_RNA) where: Base-Base interactions energy: -74.809 where: short stacking energy: -56.118 Base-Backbone interact. energy: -0.033 local terms energy: -120.982949 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -179.718972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.718972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.718972 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -43.960 Base-Backbone interact. energy: -0.200 local terms energy: -125.659862 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -161.065390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.065390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.065390 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -38.533 Base-Backbone interact. energy: -1.574 local terms energy: -116.765761 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: 11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -159.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.330373 (E_RNA) where: Base-Base interactions energy: -40.504 where: short stacking energy: -31.629 Base-Backbone interact. energy: 0.687 local terms energy: -119.666681 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -550.467389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467389 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.077 local terms energy: -193.655368 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -533.645159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.645159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.645159 (E_RNA) where: Base-Base interactions energy: -328.079 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.433 local terms energy: -205.521267 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -392.317401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317401 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -109.684 Base-Backbone interact. energy: -0.363 local terms energy: -170.504686 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -268.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.521180 (E_RNA) where: Base-Base interactions energy: -114.171 where: short stacking energy: -78.364 Base-Backbone interact. energy: 1.088 local terms energy: -155.438669 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -220.175930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.175930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.175930 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -62.583 Base-Backbone interact. energy: 2.399 local terms energy: -145.069418 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -194.564349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.564349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.564349 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -62.390 Base-Backbone interact. energy: 0.228 local terms energy: -122.178205 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: 2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -188.366042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.366042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.366042 (E_RNA) where: Base-Base interactions energy: -58.069 where: short stacking energy: -54.150 Base-Backbone interact. energy: -0.433 local terms energy: -130.174944 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -173.534527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.534527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.534527 (E_RNA) where: Base-Base interactions energy: -35.830 where: short stacking energy: -33.841 Base-Backbone interact. energy: 2.209 local terms energy: -140.147583 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -169.135865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.135865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.135865 (E_RNA) where: Base-Base interactions energy: -49.341 where: short stacking energy: -43.259 Base-Backbone interact. energy: 1.985 local terms energy: -121.779896 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: 4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -157.008728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.008728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.008728 (E_RNA) where: Base-Base interactions energy: -47.661 where: short stacking energy: -42.349 Base-Backbone interact. energy: -0.389 local terms energy: -108.958897 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -531.977445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.977445 (E_RNA) where: Base-Base interactions energy: -345.047 where: short stacking energy: -151.060 Base-Backbone interact. energy: -1.050 local terms energy: -185.880257 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -511.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.320375 (E_RNA) where: Base-Base interactions energy: -322.920 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.173 local terms energy: -188.227214 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -36.977 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -387.769436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.769436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769436 (E_RNA) where: Base-Base interactions energy: -210.892 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.423 local terms energy: -176.454005 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -276.901360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.901360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.901360 (E_RNA) where: Base-Base interactions energy: -118.138 where: short stacking energy: -82.641 Base-Backbone interact. energy: -1.418 local terms energy: -157.345058 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -8.078 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -214.699179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.699179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.699179 (E_RNA) where: Base-Base interactions energy: -81.557 where: short stacking energy: -56.488 Base-Backbone interact. energy: -1.071 local terms energy: -134.411981 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.645 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: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -201.558123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.558123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.558123 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.089 local terms energy: -133.109079 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -173.488407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.488407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.488407 (E_RNA) where: Base-Base interactions energy: -51.734 where: short stacking energy: -45.892 Base-Backbone interact. energy: -0.097 local terms energy: -121.658137 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 1.154 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: 143 Temperature: 1.250000 Total energy: -181.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.901555 (E_RNA) where: Base-Base interactions energy: -60.925 where: short stacking energy: -49.158 Base-Backbone interact. energy: -0.587 local terms energy: -120.389274 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: 7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -178.464020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.464020 (E_RNA) where: Base-Base interactions energy: -55.460 where: short stacking energy: -42.235 Base-Backbone interact. energy: 2.109 local terms energy: -125.112145 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: 7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -160.155755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.155755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.155755 (E_RNA) where: Base-Base interactions energy: -33.510 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.424 local terms energy: -130.107025 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: 7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -535.443307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.443307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.443307 (E_RNA) where: Base-Base interactions energy: -335.631 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.058 local terms energy: -199.754064 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -32.586 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -534.484266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.484266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.484266 (E_RNA) where: Base-Base interactions energy: -346.543 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.036 local terms energy: -189.844306 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -34.224 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: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -429.824708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.824708 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.543 local terms energy: -187.632411 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -310.855980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.855980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.855980 (E_RNA) where: Base-Base interactions energy: -147.576 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.194 local terms energy: -163.810240 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -232.835044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.835044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.835044 (E_RNA) where: Base-Base interactions energy: -76.332 where: short stacking energy: -76.224 Base-Backbone interact. energy: -0.238 local terms energy: -156.683359 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -191.267582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.267582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.267582 (E_RNA) where: Base-Base interactions energy: -61.788 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.501 local terms energy: -131.728259 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -185.520796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.520796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.520796 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -44.428 Base-Backbone interact. energy: -0.325 local terms energy: -136.896019 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -7.294 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -170.534297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.534297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.534297 (E_RNA) where: Base-Base interactions energy: -44.174 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.539 local terms energy: -128.124528 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -166.043735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.043735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.043735 (E_RNA) where: Base-Base interactions energy: -57.552 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.452 local terms energy: -115.942844 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: 4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.903 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -142.448190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.448190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.448190 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -39.361 Base-Backbone interact. energy: 0.512 local terms energy: -100.216729 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: 1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -530.156894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.156894 (E_RNA) where: Base-Base interactions energy: -324.111 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.343 local terms energy: -205.702911 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -524.787183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.787183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.787183 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.009 local terms energy: -197.829823 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -30.378 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: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -414.718707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.718707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.718707 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.058 local terms energy: -169.645379 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -308.845283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.845283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.845283 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.580 local terms energy: -159.362511 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -217.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.044297 (E_RNA) where: Base-Base interactions energy: -68.356 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.302 local terms energy: -148.386064 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -17.287 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -189.306833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.306833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.306833 (E_RNA) where: Base-Base interactions energy: -52.380 where: short stacking energy: -44.602 Base-Backbone interact. energy: 1.858 local terms energy: -140.208669 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -181.842374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.842374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842374 (E_RNA) where: Base-Base interactions energy: -49.870 where: short stacking energy: -46.569 Base-Backbone interact. energy: 0.703 local terms energy: -133.835416 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -171.889057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.889057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.889057 (E_RNA) where: Base-Base interactions energy: -49.696 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.030 local terms energy: -123.619107 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -166.523211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.523211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.523211 (E_RNA) where: Base-Base interactions energy: -41.622 where: short stacking energy: -37.415 Base-Backbone interact. energy: 0.087 local terms energy: -124.987790 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: 5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -154.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.026836 (E_RNA) where: Base-Base interactions energy: -32.670 where: short stacking energy: -32.670 Base-Backbone interact. energy: -0.690 local terms energy: -121.305978 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: 6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -532.413116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.413116 (E_RNA) where: Base-Base interactions energy: -321.717 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.109 local terms energy: -211.592430 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -29.892 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: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -484.863855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.863855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.863855 (E_RNA) where: Base-Base interactions energy: -289.510 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.266 local terms energy: -195.087292 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -416.786393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.786393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.786393 (E_RNA) where: Base-Base interactions energy: -255.771 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.120 local terms energy: -161.388335 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -327.156533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.156533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.156533 (E_RNA) where: Base-Base interactions energy: -161.400 where: short stacking energy: -85.115 Base-Backbone interact. energy: 1.771 local terms energy: -168.389697 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -236.532822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.532822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.532822 (E_RNA) where: Base-Base interactions energy: -99.291 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.759 local terms energy: -136.482462 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -11.269 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -204.628802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628802 (E_RNA) where: Base-Base interactions energy: -72.167 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.368 local terms energy: -132.093463 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -176.901799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.901799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.901799 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -37.425 Base-Backbone interact. energy: 0.676 local terms energy: -131.137533 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -172.093373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.093373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.093373 (E_RNA) where: Base-Base interactions energy: -45.310 where: short stacking energy: -42.247 Base-Backbone interact. energy: 0.671 local terms energy: -127.808075 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -160.283397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.283397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.283397 (E_RNA) where: Base-Base interactions energy: -34.089 where: short stacking energy: -33.311 Base-Backbone interact. energy: -0.500 local terms energy: -125.693547 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: 5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -155.818583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.818583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.818583 (E_RNA) where: Base-Base interactions energy: -37.154 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.754 local terms energy: -118.195120 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: 4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -535.733316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.733316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.733316 (E_RNA) where: Base-Base interactions energy: -347.203 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.452 local terms energy: -188.078853 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -495.978711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.978711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978711 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.619 local terms energy: -193.181608 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -389.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.033239 (E_RNA) where: Base-Base interactions energy: -224.663 where: short stacking energy: -109.930 Base-Backbone interact. energy: 0.261 local terms energy: -165.244859 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -299.755744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.755744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.755744 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.419 local terms energy: -155.931083 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -218.939996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.939996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.939996 (E_RNA) where: Base-Base interactions energy: -72.236 where: short stacking energy: -71.232 Base-Backbone interact. energy: -0.170 local terms energy: -146.533709 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -190.099252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.099252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.099252 (E_RNA) where: Base-Base interactions energy: -63.543 where: short stacking energy: -41.036 Base-Backbone interact. energy: -0.764 local terms energy: -126.324733 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: 4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -182.201297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.201297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.201297 (E_RNA) where: Base-Base interactions energy: -63.171 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.407 local terms energy: -119.886878 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -172.243085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.243085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.243085 (E_RNA) where: Base-Base interactions energy: -42.392 where: short stacking energy: -36.157 Base-Backbone interact. energy: 0.650 local terms energy: -131.462949 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: 2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -177.156384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.156384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.156384 (E_RNA) where: Base-Base interactions energy: -65.195 where: short stacking energy: -57.071 Base-Backbone interact. energy: 0.016 local terms energy: -112.687185 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -184.321482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.321482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321482 (E_RNA) where: Base-Base interactions energy: -64.571 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.842 local terms energy: -118.908250 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: 5.115 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: 148 Temperature: 0.900000 Total energy: -528.223918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223918 (E_RNA) where: Base-Base interactions energy: -319.392 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.170 local terms energy: -208.661383 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -468.131658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.131658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.131658 (E_RNA) where: Base-Base interactions energy: -279.798 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.177 local terms energy: -188.156857 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -392.308380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.308380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.308380 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.711 local terms energy: -166.603078 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -31.236 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: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -313.255075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.255075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.255075 (E_RNA) where: Base-Base interactions energy: -163.530 where: short stacking energy: -91.182 Base-Backbone interact. energy: -1.604 local terms energy: -148.640923 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -194.542009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.542009 (E_RNA) where: Base-Base interactions energy: -60.444 where: short stacking energy: -52.970 Base-Backbone interact. energy: -1.465 local terms energy: -133.236687 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.525 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: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -180.722298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.722298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.722298 (E_RNA) where: Base-Base interactions energy: -60.212 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.381 local terms energy: -120.129206 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -178.064932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.064932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.064932 (E_RNA) where: Base-Base interactions energy: -49.066 where: short stacking energy: -47.517 Base-Backbone interact. energy: 0.398 local terms energy: -131.812077 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: 5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -162.369324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.369324 (E_RNA) where: Base-Base interactions energy: -55.132 where: short stacking energy: -48.783 Base-Backbone interact. energy: -2.093 local terms energy: -105.144221 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.837 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -157.420980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.420980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.420980 (E_RNA) where: Base-Base interactions energy: -31.678 where: short stacking energy: -24.335 Base-Backbone interact. energy: 1.377 local terms energy: -127.119974 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: 6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -146.247066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.247066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.247066 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -37.825 Base-Backbone interact. energy: -0.557 local terms energy: -107.544839 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: 9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -544.709951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.709951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.709951 (E_RNA) where: Base-Base interactions energy: -345.235 where: short stacking energy: -165.976 Base-Backbone interact. energy: 0.563 local terms energy: -201.220265 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -489.854089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.854089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854089 (E_RNA) where: Base-Base interactions energy: -302.180 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.189 local terms energy: -187.484874 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -30.196 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -429.294249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.294249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.294249 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -123.728 Base-Backbone interact. energy: -1.403 local terms energy: -167.233745 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -312.141643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.141643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.141643 (E_RNA) where: Base-Base interactions energy: -154.842 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.372 local terms energy: -157.221329 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -210.280729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.280729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.280729 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.737 local terms energy: -136.484385 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -196.165581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.165581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.165581 (E_RNA) where: Base-Base interactions energy: -50.486 where: short stacking energy: -50.031 Base-Backbone interact. energy: -0.180 local terms energy: -145.500014 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -187.320054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.320054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.320054 (E_RNA) where: Base-Base interactions energy: -63.272 where: short stacking energy: -59.135 Base-Backbone interact. energy: 0.065 local terms energy: -124.113141 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -163.008492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.008492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.008492 (E_RNA) where: Base-Base interactions energy: -37.537 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.653 local terms energy: -125.912794 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: 13.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -165.963535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.963535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.963535 (E_RNA) where: Base-Base interactions energy: -45.288 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.808 local terms energy: -120.673097 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: 6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -143.229927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.229927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.229927 (E_RNA) where: Base-Base interactions energy: -36.341 where: short stacking energy: -32.325 Base-Backbone interact. energy: -0.468 local terms energy: -106.421242 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: 8.548 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -526.171321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.171321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.171321 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.024 local terms energy: -198.092171 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -26.774 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -489.322887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.322887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.322887 (E_RNA) where: Base-Base interactions energy: -300.497 where: short stacking energy: -120.520 Base-Backbone interact. energy: -1.098 local terms energy: -187.727564 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -423.937034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.937034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.937034 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -123.958 Base-Backbone interact. energy: 0.918 local terms energy: -160.172379 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -312.888963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.888963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.888963 (E_RNA) where: Base-Base interactions energy: -161.454 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.273 local terms energy: -151.162470 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -203.610020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.610020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610020 (E_RNA) where: Base-Base interactions energy: -54.338 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.526 local terms energy: -149.161825 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -203.864950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.864950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.864950 (E_RNA) where: Base-Base interactions energy: -67.474 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.392 local terms energy: -135.999863 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -184.559404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.559404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.559404 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -41.253 Base-Backbone interact. energy: -0.328 local terms energy: -129.067946 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: 13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -175.235086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.235086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.235086 (E_RNA) where: Base-Base interactions energy: -55.033 where: short stacking energy: -52.345 Base-Backbone interact. energy: -0.783 local terms energy: -119.657186 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: 4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -160.032828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.032828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.032828 (E_RNA) where: Base-Base interactions energy: -65.944 where: short stacking energy: -46.177 Base-Backbone interact. energy: 0.875 local terms energy: -94.963386 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: 4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -150.847404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.847404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.847404 (E_RNA) where: Base-Base interactions energy: -31.653 where: short stacking energy: -31.653 Base-Backbone interact. energy: -0.453 local terms energy: -118.740774 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: 7.428 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -541.503750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.503750 (E_RNA) where: Base-Base interactions energy: -344.379 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.177 local terms energy: -196.947405 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -505.545284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.545284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.545284 (E_RNA) where: Base-Base interactions energy: -299.966 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.281 local terms energy: -205.298342 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -442.024082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.024082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.024082 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.558 local terms energy: -174.364943 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -323.612060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.612060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.612060 (E_RNA) where: Base-Base interactions energy: -171.369 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.250 local terms energy: -152.922364 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -215.718919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.718919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.718919 (E_RNA) where: Base-Base interactions energy: -72.568 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.008 local terms energy: -143.142469 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -251.181483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.181483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.181483 (E_RNA) where: Base-Base interactions energy: -110.687 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.304 local terms energy: -141.998241 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -188.490108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.490108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.490108 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -55.886 Base-Backbone interact. energy: 0.108 local terms energy: -129.903509 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -160.976376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.976376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.976376 (E_RNA) where: Base-Base interactions energy: -42.382 where: short stacking energy: -40.865 Base-Backbone interact. energy: -0.376 local terms energy: -118.372507 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: 6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -164.541163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.541163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.541163 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -40.231 Base-Backbone interact. energy: 0.046 local terms energy: -121.510792 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: 1.184 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -154.138412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.138412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.138412 (E_RNA) where: Base-Base interactions energy: -31.739 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.319 local terms energy: -124.053194 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: 7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -536.890044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890044 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.048 local terms energy: -205.202224 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -30.229 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -524.528241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528241 (E_RNA) where: Base-Base interactions energy: -338.638 where: short stacking energy: -128.397 Base-Backbone interact. energy: 0.138 local terms energy: -186.028158 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -417.090847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.090847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.090847 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.308 local terms energy: -173.408203 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -306.858338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.858338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.858338 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.412 local terms energy: -145.369180 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -255.295566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.295566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.295566 (E_RNA) where: Base-Base interactions energy: -115.528 where: short stacking energy: -76.212 Base-Backbone interact. energy: 3.122 local terms energy: -144.772766 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -195.679449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.679449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.679449 (E_RNA) where: Base-Base interactions energy: -57.146 where: short stacking energy: -49.040 Base-Backbone interact. energy: 0.279 local terms energy: -138.812257 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -194.153191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.153191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.153191 (E_RNA) where: Base-Base interactions energy: -69.448 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.339 local terms energy: -124.676720 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -169.124575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.124575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.124575 (E_RNA) where: Base-Base interactions energy: -38.748 where: short stacking energy: -32.351 Base-Backbone interact. energy: -1.717 local terms energy: -128.659854 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: 4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -162.171602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.171602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.171602 (E_RNA) where: Base-Base interactions energy: -32.329 where: short stacking energy: -30.947 Base-Backbone interact. energy: -0.313 local terms energy: -130.670701 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: 3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -153.583758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.583758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.583758 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.181 local terms energy: -96.566172 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -561.497676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497676 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.118 local terms energy: -199.116476 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -28.109 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -531.974769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.974769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.974769 (E_RNA) where: Base-Base interactions energy: -355.879 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.378 local terms energy: -175.717344 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -24.009 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -424.504157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.504157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.504157 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.274 local terms energy: -172.883809 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -22.904 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -296.197302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.197302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.197302 (E_RNA) where: Base-Base interactions energy: -138.319 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.371 local terms energy: -157.507042 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -16.113 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -311.943714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.943714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.943714 (E_RNA) where: Base-Base interactions energy: -167.571 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.930 local terms energy: -145.392568 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -197.415256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.415256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.415256 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -57.313 Base-Backbone interact. energy: 1.814 local terms energy: -140.178072 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -181.659274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.659274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.659274 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -35.193 Base-Backbone interact. energy: 0.264 local terms energy: -142.382722 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -159.184933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.184933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.184933 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -41.531 Base-Backbone interact. energy: 1.581 local terms energy: -117.195728 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: 8.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -178.033458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.033458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.033458 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.769 local terms energy: -132.195571 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 3.478 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -150.105129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.105129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.105129 (E_RNA) where: Base-Base interactions energy: -33.978 where: short stacking energy: -30.974 Base-Backbone interact. energy: 1.409 local terms energy: -117.535368 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: 6.636 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -548.365258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.365258 (E_RNA) where: Base-Base interactions energy: -348.736 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.430 local terms energy: -199.199426 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -510.379483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.379483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.379483 (E_RNA) where: Base-Base interactions energy: -329.183 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.436 local terms energy: -180.760906 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -27.900 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -425.277992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.277992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.277992 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.353 local terms energy: -167.403143 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -308.814346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.814346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.814346 (E_RNA) where: Base-Base interactions energy: -151.240 where: short stacking energy: -99.626 Base-Backbone interact. energy: -0.147 local terms energy: -157.739025 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -277.159516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.159516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.159516 (E_RNA) where: Base-Base interactions energy: -141.703 where: short stacking energy: -83.597 Base-Backbone interact. energy: -0.077 local terms energy: -136.315842 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -195.828667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.828667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.828667 (E_RNA) where: Base-Base interactions energy: -50.960 where: short stacking energy: -50.960 Base-Backbone interact. energy: 0.371 local terms energy: -145.255192 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -175.707184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.707184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.707184 (E_RNA) where: Base-Base interactions energy: -53.269 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.927 local terms energy: -121.511827 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -182.218330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.218330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.218330 (E_RNA) where: Base-Base interactions energy: -55.577 where: short stacking energy: -40.905 Base-Backbone interact. energy: 1.453 local terms energy: -128.094586 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -161.149693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.149693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.149693 (E_RNA) where: Base-Base interactions energy: -55.478 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.471 local terms energy: -105.799068 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -151.006869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.006869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.006869 (E_RNA) where: Base-Base interactions energy: -47.183 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.036 local terms energy: -105.752886 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: 12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -547.999623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.999623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999623 (E_RNA) where: Base-Base interactions energy: -345.978 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.322 local terms energy: -202.516092 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -486.415718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415718 (E_RNA) where: Base-Base interactions energy: -309.490 where: short stacking energy: -132.773 Base-Backbone interact. energy: -1.488 local terms energy: -175.437584 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.800 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -411.234322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.234322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.234322 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -132.009 Base-Backbone interact. energy: -0.305 local terms energy: -158.248133 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -303.065645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.065645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.065645 (E_RNA) where: Base-Base interactions energy: -150.913 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.274 local terms energy: -152.024031 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -288.015211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.015211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.015211 (E_RNA) where: Base-Base interactions energy: -141.778 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.147 local terms energy: -146.672881 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -182.592336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.592336 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -48.217 Base-Backbone interact. energy: 1.116 local terms energy: -134.696105 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -184.789561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.789561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.789561 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.995 local terms energy: -138.991586 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -26.647 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: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -162.439115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.439115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.439115 (E_RNA) where: Base-Base interactions energy: -34.992 where: short stacking energy: -30.596 Base-Backbone interact. energy: 0.102 local terms energy: -127.549068 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: 8.734 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: 155 Temperature: 1.300000 Total energy: -152.667424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.667424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.667424 (E_RNA) where: Base-Base interactions energy: -32.036 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.346 local terms energy: -120.284899 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: 10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -154.574593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.574593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.574593 (E_RNA) where: Base-Base interactions energy: -34.879 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.339 local terms energy: -119.727126 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: 4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -528.930754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.930754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.930754 (E_RNA) where: Base-Base interactions energy: -335.927 where: short stacking energy: -146.236 Base-Backbone interact. energy: 0.820 local terms energy: -194.395810 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -462.841398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.841398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.841398 (E_RNA) where: Base-Base interactions energy: -280.720 where: short stacking energy: -113.284 Base-Backbone interact. energy: -1.010 local terms energy: -181.110929 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -29.055 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -405.349862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.349862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.349862 (E_RNA) where: Base-Base interactions energy: -239.827 where: short stacking energy: -110.572 Base-Backbone interact. energy: 2.641 local terms energy: -168.164133 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -305.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.073965 (E_RNA) where: Base-Base interactions energy: -149.332 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.211 local terms energy: -155.531270 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -18.277 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -200.079085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.079085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.079085 (E_RNA) where: Base-Base interactions energy: -59.230 where: short stacking energy: -53.689 Base-Backbone interact. energy: -0.318 local terms energy: -141.800736 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -237.614420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.614420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614420 (E_RNA) where: Base-Base interactions energy: -91.430 where: short stacking energy: -62.174 Base-Backbone interact. energy: 0.445 local terms energy: -146.654371 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -181.712062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.712062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.712062 (E_RNA) where: Base-Base interactions energy: -58.107 where: short stacking energy: -52.662 Base-Backbone interact. energy: -0.250 local terms energy: -124.899946 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -175.387837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.387837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.387837 (E_RNA) where: Base-Base interactions energy: -46.427 where: short stacking energy: -48.443 Base-Backbone interact. energy: 0.849 local terms energy: -129.810324 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: 3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -160.940417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.940417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.940417 (E_RNA) where: Base-Base interactions energy: -52.712 where: short stacking energy: -41.722 Base-Backbone interact. energy: -0.012 local terms energy: -108.215992 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -169.678958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.678958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.678958 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -18.712 Base-Backbone interact. energy: -0.895 local terms energy: -126.831832 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: 8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -544.226346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226346 (E_RNA) where: Base-Base interactions energy: -336.505 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.052 local terms energy: -207.669460 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -45.374 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -511.224412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.224412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.224412 (E_RNA) where: Base-Base interactions energy: -322.179 where: short stacking energy: -132.937 Base-Backbone interact. energy: -1.257 local terms energy: -187.788512 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -437.771580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771580 (E_RNA) where: Base-Base interactions energy: -282.814 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.125 local terms energy: -154.833003 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -17.175 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -331.929102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.929102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.929102 (E_RNA) where: Base-Base interactions energy: -167.846 where: short stacking energy: -99.556 Base-Backbone interact. energy: 3.127 local terms energy: -167.209915 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -221.968397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.968397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.968397 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.705 local terms energy: -141.529022 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -234.820859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.820859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.820859 (E_RNA) where: Base-Base interactions energy: -101.928 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.434 local terms energy: -133.287783 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -165.188795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.188795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.188795 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -40.168 Base-Backbone interact. energy: 1.300 local terms energy: -126.151215 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: 6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -189.172042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.172042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.172042 (E_RNA) where: Base-Base interactions energy: -56.524 where: short stacking energy: -37.409 Base-Backbone interact. energy: 0.995 local terms energy: -133.642683 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: 9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -150.892477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.892477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.892477 (E_RNA) where: Base-Base interactions energy: -39.647 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.238 local terms energy: -111.183052 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -157.859496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.859496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.859496 (E_RNA) where: Base-Base interactions energy: -36.089 where: short stacking energy: -36.089 Base-Backbone interact. energy: -1.186 local terms energy: -120.584798 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -538.833120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.833120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833120 (E_RNA) where: Base-Base interactions energy: -340.927 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.083 local terms energy: -197.823180 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -496.827444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.827444 (E_RNA) where: Base-Base interactions energy: -302.906 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.363 local terms energy: -193.558561 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.940 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: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -410.197025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.197025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.197025 (E_RNA) where: Base-Base interactions energy: -248.577 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.869 local terms energy: -161.845948 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -313.319213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.319213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.319213 (E_RNA) where: Base-Base interactions energy: -161.131 where: short stacking energy: -93.411 Base-Backbone interact. energy: 2.510 local terms energy: -154.698396 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -12.333 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -251.634994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.634994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.634994 (E_RNA) where: Base-Base interactions energy: -109.249 where: short stacking energy: -81.604 Base-Backbone interact. energy: 1.458 local terms energy: -144.131191 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -202.957778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.957778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.957778 (E_RNA) where: Base-Base interactions energy: -52.821 where: short stacking energy: -45.192 Base-Backbone interact. energy: 1.311 local terms energy: -151.638785 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -28.815 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -191.592909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.592909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.592909 (E_RNA) where: Base-Base interactions energy: -60.216 where: short stacking energy: -60.216 Base-Backbone interact. energy: 0.249 local terms energy: -131.625726 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -179.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.105224 (E_RNA) where: Base-Base interactions energy: -60.962 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.143 local terms energy: -121.265943 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -156.964675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.964675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.964675 (E_RNA) where: Base-Base interactions energy: -48.477 where: short stacking energy: -38.247 Base-Backbone interact. energy: -0.221 local terms energy: -109.518917 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -142.425903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.425903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.425903 (E_RNA) where: Base-Base interactions energy: -40.250 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.948 local terms energy: -104.051656 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: 9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -539.931474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.931474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.931474 (E_RNA) where: Base-Base interactions energy: -344.473 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.374 local terms energy: -196.093502 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -514.273457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.273457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273457 (E_RNA) where: Base-Base interactions energy: -320.414 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.365 local terms energy: -193.494869 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -39.110 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -416.473134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.473134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.473134 (E_RNA) where: Base-Base interactions energy: -247.786 where: short stacking energy: -111.551 Base-Backbone interact. energy: -1.262 local terms energy: -169.391729 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -306.700952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.700952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.700952 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -78.495 Base-Backbone interact. energy: 0.334 local terms energy: -151.078166 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -5.609 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -202.758289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.758289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.758289 (E_RNA) where: Base-Base interactions energy: -59.820 where: short stacking energy: -59.888 Base-Backbone interact. energy: 1.698 local terms energy: -144.636080 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -207.750647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.750647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.750647 (E_RNA) where: Base-Base interactions energy: -70.690 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.496 local terms energy: -136.564280 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -11.729 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -181.783496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.783496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.783496 (E_RNA) where: Base-Base interactions energy: -51.855 where: short stacking energy: -40.850 Base-Backbone interact. energy: 1.621 local terms energy: -131.549263 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -174.273233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.273233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.273233 (E_RNA) where: Base-Base interactions energy: -54.587 where: short stacking energy: -51.892 Base-Backbone interact. energy: 0.115 local terms energy: -120.066618 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -169.576719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.576719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.576719 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -56.065 Base-Backbone interact. energy: -0.347 local terms energy: -113.664342 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: 7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -145.572972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.572972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.572972 (E_RNA) where: Base-Base interactions energy: -34.851 where: short stacking energy: -27.656 Base-Backbone interact. energy: 0.140 local terms energy: -110.862348 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: 8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -546.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011367 (E_RNA) where: Base-Base interactions energy: -347.641 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.031 local terms energy: -198.339816 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -504.869089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869089 (E_RNA) where: Base-Base interactions energy: -318.477 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.248 local terms energy: -186.144745 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -33.756 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -392.514654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.514654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.514654 (E_RNA) where: Base-Base interactions energy: -240.675 where: short stacking energy: -91.145 Base-Backbone interact. energy: -1.162 local terms energy: -151.160057 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -295.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.454155 (E_RNA) where: Base-Base interactions energy: -154.982 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.727 local terms energy: -139.745111 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -242.080183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.080183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.080183 (E_RNA) where: Base-Base interactions energy: -98.168 where: short stacking energy: -65.099 Base-Backbone interact. energy: -0.474 local terms energy: -143.437661 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -195.612204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.612204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.612204 (E_RNA) where: Base-Base interactions energy: -62.812 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.248 local terms energy: -132.552050 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -3.742 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: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -189.132315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.132315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.132315 (E_RNA) where: Base-Base interactions energy: -67.496 where: short stacking energy: -53.768 Base-Backbone interact. energy: -0.923 local terms energy: -123.753920 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -163.933239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.933239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.933239 (E_RNA) where: Base-Base interactions energy: -31.188 where: short stacking energy: -28.232 Base-Backbone interact. energy: 1.166 local terms energy: -134.646067 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: 7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -167.583473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.583473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.583473 (E_RNA) where: Base-Base interactions energy: -42.391 where: short stacking energy: -38.701 Base-Backbone interact. energy: 0.134 local terms energy: -125.465211 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: 10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -146.859821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.859821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.859821 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -33.672 Base-Backbone interact. energy: 1.083 local terms energy: -101.428946 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: 9.916 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -536.213385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.213385 (E_RNA) where: Base-Base interactions energy: -340.275 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.434 local terms energy: -195.562159 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -527.517422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.517422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517422 (E_RNA) where: Base-Base interactions energy: -326.760 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.058 local terms energy: -200.699507 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -375.490494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.490494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.490494 (E_RNA) where: Base-Base interactions energy: -226.357 where: short stacking energy: -116.477 Base-Backbone interact. energy: 0.586 local terms energy: -149.720127 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -15.873 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -329.388953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.388953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.388953 (E_RNA) where: Base-Base interactions energy: -169.598 where: short stacking energy: -105.572 Base-Backbone interact. energy: -1.072 local terms energy: -158.718328 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -230.135635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.135635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.135635 (E_RNA) where: Base-Base interactions energy: -85.572 where: short stacking energy: -76.116 Base-Backbone interact. energy: 0.313 local terms energy: -144.876132 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -206.468237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.468237 (E_RNA) where: Base-Base interactions energy: -71.017 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.706 local terms energy: -134.744932 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -174.381224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.381224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.381224 (E_RNA) where: Base-Base interactions energy: -52.211 where: short stacking energy: -46.476 Base-Backbone interact. energy: -0.176 local terms energy: -123.460914 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: 6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -174.235847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.235847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.235847 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -45.616 Base-Backbone interact. energy: -0.353 local terms energy: -128.041874 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -162.520417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.520417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.520417 (E_RNA) where: Base-Base interactions energy: -38.821 where: short stacking energy: -33.378 Base-Backbone interact. energy: 1.465 local terms energy: -125.289610 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: 6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -151.890813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.890813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.890813 (E_RNA) where: Base-Base interactions energy: -47.752 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.234 local terms energy: -104.351740 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: 6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -547.965548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965548 (E_RNA) where: Base-Base interactions energy: -346.804 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.112 local terms energy: -201.439733 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -530.091776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.091776 (E_RNA) where: Base-Base interactions energy: -328.155 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.396 local terms energy: -201.541075 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -29.672 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -405.110927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.110927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.110927 (E_RNA) where: Base-Base interactions energy: -233.057 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.130 local terms energy: -172.687499 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -294.307237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.307237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.307237 (E_RNA) where: Base-Base interactions energy: -135.741 where: short stacking energy: -74.057 Base-Backbone interact. energy: -1.116 local terms energy: -157.450467 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -238.445164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.445164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.445164 (E_RNA) where: Base-Base interactions energy: -86.493 where: short stacking energy: -76.446 Base-Backbone interact. energy: 0.384 local terms energy: -152.431611 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -221.741033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.741033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.741033 (E_RNA) where: Base-Base interactions energy: -75.134 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.359 local terms energy: -148.697003 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.743 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: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -182.636817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.636817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.636817 (E_RNA) where: Base-Base interactions energy: -57.393 where: short stacking energy: -56.332 Base-Backbone interact. energy: 3.407 local terms energy: -128.651151 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -3.698 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -173.586966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.586966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.586966 (E_RNA) where: Base-Base interactions energy: -58.870 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.762 local terms energy: -116.693996 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -159.739556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.739556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.739556 (E_RNA) where: Base-Base interactions energy: -57.119 where: short stacking energy: -45.634 Base-Backbone interact. energy: 0.360 local terms energy: -103.969220 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -8.376 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: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -153.063097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.063097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.063097 (E_RNA) where: Base-Base interactions energy: -48.445 where: short stacking energy: -43.674 Base-Backbone interact. energy: -0.610 local terms energy: -104.007415 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: 7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -538.484200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484200 (E_RNA) where: Base-Base interactions energy: -345.660 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.593 local terms energy: -192.231851 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -25.960 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: 163 Temperature: 0.950000 Total energy: -523.837750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.837750 (E_RNA) where: Base-Base interactions energy: -323.009 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.639 local terms energy: -200.776448 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -26.800 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: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -392.796286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.796286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.796286 (E_RNA) where: Base-Base interactions energy: -219.231 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.672 local terms energy: -173.465274 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -312.989022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.989022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.989022 (E_RNA) where: Base-Base interactions energy: -155.803 where: short stacking energy: -85.184 Base-Backbone interact. energy: 0.336 local terms energy: -157.883087 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -224.261331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.261331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.261331 (E_RNA) where: Base-Base interactions energy: -72.991 where: short stacking energy: -62.715 Base-Backbone interact. energy: 0.347 local terms energy: -151.770161 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -195.066561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.066561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.066561 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -61.666 Base-Backbone interact. energy: 1.119 local terms energy: -134.519140 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -9.771 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: 163 Temperature: 1.200000 Total energy: -187.639112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.639112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.639112 (E_RNA) where: Base-Base interactions energy: -54.689 where: short stacking energy: -45.574 Base-Backbone interact. energy: 1.389 local terms energy: -134.339305 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: 3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -172.044554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.044554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.044554 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -50.468 Base-Backbone interact. energy: 0.360 local terms energy: -115.637680 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: 6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -150.825257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.825257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.825257 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.762 local terms energy: -115.042334 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: 9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -154.284646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.284646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.284646 (E_RNA) where: Base-Base interactions energy: -48.641 where: short stacking energy: -45.372 Base-Backbone interact. energy: -0.601 local terms energy: -105.043296 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: 5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -560.001145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001145 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.191 local terms energy: -201.037123 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -517.602998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602998 (E_RNA) where: Base-Base interactions energy: -330.825 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.025 local terms energy: -186.753621 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -378.372598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.372598 (E_RNA) where: Base-Base interactions energy: -211.967 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.044 local terms energy: -166.926679 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -330.944496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.944496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.944496 (E_RNA) where: Base-Base interactions energy: -177.262 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.539 local terms energy: -153.143263 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -217.931830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.931830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.931830 (E_RNA) where: Base-Base interactions energy: -72.431 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.315 local terms energy: -145.286891 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -199.890593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.890593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.890593 (E_RNA) where: Base-Base interactions energy: -65.077 where: short stacking energy: -56.197 Base-Backbone interact. energy: -0.516 local terms energy: -134.456202 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -197.889456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.889456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.889456 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -54.731 Base-Backbone interact. energy: 0.985 local terms energy: -144.836446 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -174.232745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.232745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.232745 (E_RNA) where: Base-Base interactions energy: -52.020 where: short stacking energy: -46.859 Base-Backbone interact. energy: -0.918 local terms energy: -122.028378 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -158.816750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.816750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.816750 (E_RNA) where: Base-Base interactions energy: -43.263 where: short stacking energy: -40.470 Base-Backbone interact. energy: -0.698 local terms energy: -114.856236 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: 7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -143.864191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.864191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.864191 (E_RNA) where: Base-Base interactions energy: -35.228 where: short stacking energy: -29.232 Base-Backbone interact. energy: -0.836 local terms energy: -107.799537 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: 17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -535.444588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.444588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.444588 (E_RNA) where: Base-Base interactions energy: -340.057 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.103 local terms energy: -195.284268 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -492.707460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.707460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.707460 (E_RNA) where: Base-Base interactions energy: -304.212 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.061 local terms energy: -188.434822 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -364.599169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.599169 (E_RNA) where: Base-Base interactions energy: -204.716 where: short stacking energy: -100.800 Base-Backbone interact. energy: 1.888 local terms energy: -162.412909 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -321.061849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.061849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.061849 (E_RNA) where: Base-Base interactions energy: -168.978 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.054 local terms energy: -154.234871 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -233.982759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.982759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.982759 (E_RNA) where: Base-Base interactions energy: -93.334 where: short stacking energy: -76.120 Base-Backbone interact. energy: -0.982 local terms energy: -139.666752 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -10.098 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -206.350597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.350597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.350597 (E_RNA) where: Base-Base interactions energy: -64.009 where: short stacking energy: -60.064 Base-Backbone interact. energy: 0.639 local terms energy: -144.647531 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -198.253682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.253682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.253682 (E_RNA) where: Base-Base interactions energy: -62.177 where: short stacking energy: -59.312 Base-Backbone interact. energy: 0.196 local terms energy: -136.272187 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -170.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.120884 (E_RNA) where: Base-Base interactions energy: -50.847 where: short stacking energy: -45.551 Base-Backbone interact. energy: 1.286 local terms energy: -120.559902 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: 2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -187.783557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.783557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.783557 (E_RNA) where: Base-Base interactions energy: -67.667 where: short stacking energy: -64.830 Base-Backbone interact. energy: 0.844 local terms energy: -121.757632 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -154.749052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.749052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.749052 (E_RNA) where: Base-Base interactions energy: -37.511 where: short stacking energy: -34.416 Base-Backbone interact. energy: -0.101 local terms energy: -119.269251 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: 5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -538.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733707 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.055 local terms energy: -203.361067 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -31.656 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -490.173040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173040 (E_RNA) where: Base-Base interactions energy: -303.279 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.224 local terms energy: -186.669413 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -395.780360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.780360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.780360 (E_RNA) where: Base-Base interactions energy: -235.291 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.179 local terms energy: -160.310247 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -302.315369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.315369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.315369 (E_RNA) where: Base-Base interactions energy: -159.226 where: short stacking energy: -94.539 Base-Backbone interact. energy: -0.400 local terms energy: -142.800585 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -209.192995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.192995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.192995 (E_RNA) where: Base-Base interactions energy: -65.799 where: short stacking energy: -60.144 Base-Backbone interact. energy: 2.671 local terms energy: -146.065556 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -204.679934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.679934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.679934 (E_RNA) where: Base-Base interactions energy: -61.692 where: short stacking energy: -61.692 Base-Backbone interact. energy: -0.247 local terms energy: -142.740811 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -207.520919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.520919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.520919 (E_RNA) where: Base-Base interactions energy: -68.174 where: short stacking energy: -39.849 Base-Backbone interact. energy: 1.100 local terms energy: -140.446798 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -168.542785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.542785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.542785 (E_RNA) where: Base-Base interactions energy: -45.767 where: short stacking energy: -43.106 Base-Backbone interact. energy: -0.933 local terms energy: -123.136189 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: 4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -173.606391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.606391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.606391 (E_RNA) where: Base-Base interactions energy: -61.416 where: short stacking energy: -61.343 Base-Backbone interact. energy: -0.072 local terms energy: -113.445579 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: 5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -148.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.992293 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -45.206 Base-Backbone interact. energy: 0.608 local terms energy: -101.257441 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -555.093163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093163 (E_RNA) where: Base-Base interactions energy: -353.338 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.000 local terms energy: -202.031232 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -471.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.292040 (E_RNA) where: Base-Base interactions energy: -294.990 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.365 local terms energy: -175.937248 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -383.357441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.357441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.357441 (E_RNA) where: Base-Base interactions energy: -224.121 where: short stacking energy: -110.379 Base-Backbone interact. energy: -1.203 local terms energy: -160.137641 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -255.382062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.382062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.382062 (E_RNA) where: Base-Base interactions energy: -102.619 where: short stacking energy: -79.271 Base-Backbone interact. energy: -0.325 local terms energy: -153.007065 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -297.207960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.207960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207960 (E_RNA) where: Base-Base interactions energy: -164.392 where: short stacking energy: -90.455 Base-Backbone interact. energy: -0.902 local terms energy: -132.848004 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -216.764080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.764080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.764080 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.500 local terms energy: -148.358234 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -175.118535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.118535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.118535 (E_RNA) where: Base-Base interactions energy: -44.891 where: short stacking energy: -40.707 Base-Backbone interact. energy: -0.248 local terms energy: -132.761299 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -162.796110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.796110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.796110 (E_RNA) where: Base-Base interactions energy: -42.718 where: short stacking energy: -40.555 Base-Backbone interact. energy: -0.779 local terms energy: -119.738783 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: 5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -162.514222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.514222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.514222 (E_RNA) where: Base-Base interactions energy: -29.181 where: short stacking energy: -28.001 Base-Backbone interact. energy: -0.236 local terms energy: -133.129268 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -155.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.540830 (E_RNA) where: Base-Base interactions energy: -37.084 where: short stacking energy: -31.145 Base-Backbone interact. energy: 0.271 local terms energy: -118.728196 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: 8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -573.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742560 (E_RNA) where: Base-Base interactions energy: -358.501 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.000 local terms energy: -215.241299 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -451.537697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.537697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.537697 (E_RNA) where: Base-Base interactions energy: -269.452 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.240 local terms energy: -181.845251 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -392.544941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544941 (E_RNA) where: Base-Base interactions energy: -221.489 where: short stacking energy: -119.980 Base-Backbone interact. energy: 1.832 local terms energy: -173.193468 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -25.021 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: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -238.171184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.171184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.171184 (E_RNA) where: Base-Base interactions energy: -90.379 where: short stacking energy: -72.907 Base-Backbone interact. energy: -0.108 local terms energy: -147.683622 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -300.672773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.672773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.672773 (E_RNA) where: Base-Base interactions energy: -165.974 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.789 local terms energy: -135.099760 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -201.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.356005 (E_RNA) where: Base-Base interactions energy: -90.182 where: short stacking energy: -57.088 Base-Backbone interact. energy: -0.096 local terms energy: -113.987762 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: 4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -169.796443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.796443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.796443 (E_RNA) where: Base-Base interactions energy: -49.202 where: short stacking energy: -49.110 Base-Backbone interact. energy: 1.582 local terms energy: -125.571364 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: 2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -176.738804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.738804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.738804 (E_RNA) where: Base-Base interactions energy: -53.748 where: short stacking energy: -52.169 Base-Backbone interact. energy: 2.793 local terms energy: -125.783187 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: 4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -163.645617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.645617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.645617 (E_RNA) where: Base-Base interactions energy: -44.566 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.315 local terms energy: -118.764597 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -148.291070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.291070 (E_RNA) where: Base-Base interactions energy: -38.685 where: short stacking energy: -37.436 Base-Backbone interact. energy: -0.251 local terms energy: -110.627437 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: 11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -548.360447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360447 (E_RNA) where: Base-Base interactions energy: -331.546 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.866 local terms energy: -215.949114 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -461.973551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.973551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.973551 (E_RNA) where: Base-Base interactions energy: -281.005 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.123 local terms energy: -180.845194 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -421.260858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.260858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.260858 (E_RNA) where: Base-Base interactions energy: -236.305 where: short stacking energy: -122.793 Base-Backbone interact. energy: -0.358 local terms energy: -184.597311 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -316.984216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.984216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.984216 (E_RNA) where: Base-Base interactions energy: -156.068 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.231 local terms energy: -160.702741 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -213.292518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.292518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.292518 (E_RNA) where: Base-Base interactions energy: -60.010 where: short stacking energy: -49.828 Base-Backbone interact. energy: 0.070 local terms energy: -153.353321 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -173.920300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.920300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.920300 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -41.180 Base-Backbone interact. energy: 0.524 local terms energy: -117.348067 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: 10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -173.261089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.261089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.261089 (E_RNA) where: Base-Base interactions energy: -57.005 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.323 local terms energy: -115.933817 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: 4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -185.278174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.278174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.278174 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -36.377 Base-Backbone interact. energy: -1.128 local terms energy: -129.291678 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: 8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -164.318052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.318052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.318052 (E_RNA) where: Base-Base interactions energy: -53.404 where: short stacking energy: -47.150 Base-Backbone interact. energy: 0.695 local terms energy: -111.608821 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: 1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -152.403331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.403331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.403331 (E_RNA) where: Base-Base interactions energy: -57.460 where: short stacking energy: -52.394 Base-Backbone interact. energy: -1.086 local terms energy: -93.857778 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: 2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -539.169289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.169289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169289 (E_RNA) where: Base-Base interactions energy: -348.955 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.438 local terms energy: -190.099563 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -461.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.680525 (E_RNA) where: Base-Base interactions energy: -279.671 where: short stacking energy: -134.630 Base-Backbone interact. energy: 1.032 local terms energy: -183.041799 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -25.296 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: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -398.115746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.115746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.115746 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.344 local terms energy: -166.121077 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -298.182196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.182196 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.502 local terms energy: -147.620616 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -217.739297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.739297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.739297 (E_RNA) where: Base-Base interactions energy: -79.328 where: short stacking energy: -69.009 Base-Backbone interact. energy: 2.869 local terms energy: -141.347396 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -27.305 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: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -199.441413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.441413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.441413 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -52.340 Base-Backbone interact. energy: -0.067 local terms energy: -137.686631 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: 0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -197.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.103175 (E_RNA) where: Base-Base interactions energy: -68.765 where: short stacking energy: -61.236 Base-Backbone interact. energy: 0.231 local terms energy: -128.597320 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -174.697351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.697351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.697351 (E_RNA) where: Base-Base interactions energy: -54.100 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.334 local terms energy: -121.044214 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -15.902 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: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -155.248479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.248479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.248479 (E_RNA) where: Base-Base interactions energy: -38.389 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.611 local terms energy: -116.248610 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: 1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -170.459910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.459910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.459910 (E_RNA) where: Base-Base interactions energy: -57.770 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.355 local terms energy: -113.014418 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -563.476853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.476853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.476853 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -162.451 Base-Backbone interact. energy: 0.194 local terms energy: -200.462348 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -439.963932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.963932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.963932 (E_RNA) where: Base-Base interactions energy: -261.642 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.073 local terms energy: -178.249534 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -383.971340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.971340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.971340 (E_RNA) where: Base-Base interactions energy: -205.783 where: short stacking energy: -108.471 Base-Backbone interact. energy: 1.887 local terms energy: -180.075432 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -311.099627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.099627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.099627 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -95.494 Base-Backbone interact. energy: -0.109 local terms energy: -153.899986 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -205.549301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.549301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.549301 (E_RNA) where: Base-Base interactions energy: -74.367 where: short stacking energy: -53.097 Base-Backbone interact. energy: 0.262 local terms energy: -131.444651 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -210.156993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156993 (E_RNA) where: Base-Base interactions energy: -65.830 where: short stacking energy: -52.833 Base-Backbone interact. energy: 0.951 local terms energy: -145.277734 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -197.449074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.449074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.449074 (E_RNA) where: Base-Base interactions energy: -53.391 where: short stacking energy: -49.763 Base-Backbone interact. energy: -1.349 local terms energy: -142.708898 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -166.662914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.662914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.662914 (E_RNA) where: Base-Base interactions energy: -62.317 where: short stacking energy: -32.766 Base-Backbone interact. energy: 3.522 local terms energy: -107.867445 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: 10.502 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -184.524741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.524741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.524741 (E_RNA) where: Base-Base interactions energy: -68.610 where: short stacking energy: -44.726 Base-Backbone interact. energy: -0.121 local terms energy: -120.908880 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -139.864520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.864520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.864520 (E_RNA) where: Base-Base interactions energy: -31.477 where: short stacking energy: -16.818 Base-Backbone interact. energy: 2.933 local terms energy: -111.320910 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: 16.920 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -542.409144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.409144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409144 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.006 local terms energy: -194.101681 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -447.406977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.406977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.406977 (E_RNA) where: Base-Base interactions energy: -254.573 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.472 local terms energy: -192.362719 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -29.560 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -311.107034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.107034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.107034 (E_RNA) where: Base-Base interactions energy: -158.752 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.340 local terms energy: -152.015248 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -355.080671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.080671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.080671 (E_RNA) where: Base-Base interactions energy: -201.195 where: short stacking energy: -94.380 Base-Backbone interact. energy: 0.585 local terms energy: -154.660552 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -215.020784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020784 (E_RNA) where: Base-Base interactions energy: -77.405 where: short stacking energy: -63.843 Base-Backbone interact. energy: 0.402 local terms energy: -140.300155 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -199.938078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.938078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.938078 (E_RNA) where: Base-Base interactions energy: -65.356 where: short stacking energy: -62.904 Base-Backbone interact. energy: -0.198 local terms energy: -135.147712 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -185.171828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.171828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.171828 (E_RNA) where: Base-Base interactions energy: -60.920 where: short stacking energy: -56.772 Base-Backbone interact. energy: 0.154 local terms energy: -130.536957 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -18.339 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: 6.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -173.264098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.264098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.264098 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.185 local terms energy: -127.929050 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -158.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.542397 (E_RNA) where: Base-Base interactions energy: -31.977 where: short stacking energy: -30.985 Base-Backbone interact. energy: -0.283 local terms energy: -126.282285 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: 10.953 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -155.946813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.946813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.946813 (E_RNA) where: Base-Base interactions energy: -44.936 where: short stacking energy: -44.936 Base-Backbone interact. energy: 0.543 local terms energy: -115.181715 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -539.873017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.873017 (E_RNA) where: Base-Base interactions energy: -337.115 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.440 local terms energy: -202.318567 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -47.542 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -460.628299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.628299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.628299 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -139.030 Base-Backbone interact. energy: -1.139 local terms energy: -178.810565 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -317.966964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.966964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.966964 (E_RNA) where: Base-Base interactions energy: -155.511 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.952 local terms energy: -161.688493 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -380.654555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.654555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.654555 (E_RNA) where: Base-Base interactions energy: -223.038 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.306 local terms energy: -157.310672 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -222.406587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.406587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.406587 (E_RNA) where: Base-Base interactions energy: -85.234 where: short stacking energy: -56.920 Base-Backbone interact. energy: 0.154 local terms energy: -138.302550 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -189.949784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.949784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.949784 (E_RNA) where: Base-Base interactions energy: -83.112 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.206 local terms energy: -107.293150 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -185.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.960119 (E_RNA) where: Base-Base interactions energy: -71.712 where: short stacking energy: -59.130 Base-Backbone interact. energy: -0.223 local terms energy: -114.025114 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -179.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.822028 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -50.300 Base-Backbone interact. energy: 1.312 local terms energy: -120.552761 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: 3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -150.379456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.379456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.379456 (E_RNA) where: Base-Base interactions energy: -27.704 where: short stacking energy: -25.374 Base-Backbone interact. energy: -0.242 local terms energy: -122.957112 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: 12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -155.087188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.087188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.087188 (E_RNA) where: Base-Base interactions energy: -47.974 where: short stacking energy: -39.791 Base-Backbone interact. energy: 0.226 local terms energy: -107.339700 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: 2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -539.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.470897 (E_RNA) where: Base-Base interactions energy: -338.617 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.010 local terms energy: -200.844102 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -466.340314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.340314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.340314 (E_RNA) where: Base-Base interactions energy: -274.441 where: short stacking energy: -126.471 Base-Backbone interact. energy: -0.429 local terms energy: -191.469792 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -395.883246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.883246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.883246 (E_RNA) where: Base-Base interactions energy: -233.969 where: short stacking energy: -105.954 Base-Backbone interact. energy: 1.952 local terms energy: -163.866420 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -307.101177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.101177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.101177 (E_RNA) where: Base-Base interactions energy: -152.118 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.203 local terms energy: -155.496836 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -195.085495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.085495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.085495 (E_RNA) where: Base-Base interactions energy: -65.906 where: short stacking energy: -56.234 Base-Backbone interact. energy: -0.592 local terms energy: -132.018286 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -187.271224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.271224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.271224 (E_RNA) where: Base-Base interactions energy: -56.167 where: short stacking energy: -47.638 Base-Backbone interact. energy: 0.255 local terms energy: -132.551182 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -173.836597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.836597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.836597 (E_RNA) where: Base-Base interactions energy: -45.998 where: short stacking energy: -45.998 Base-Backbone interact. energy: -0.556 local terms energy: -127.282333 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: 4.660 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: 174 Temperature: 1.250000 Total energy: -166.012344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.012344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.012344 (E_RNA) where: Base-Base interactions energy: -44.190 where: short stacking energy: -37.215 Base-Backbone interact. energy: 0.822 local terms energy: -122.644653 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -157.623441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.623441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.623441 (E_RNA) where: Base-Base interactions energy: -49.883 where: short stacking energy: -42.130 Base-Backbone interact. energy: -0.138 local terms energy: -109.067306 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: 9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -143.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.167750 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.592 local terms energy: -111.359286 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -537.058148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058148 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.022 local terms energy: -195.931607 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -469.483619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.483619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.483619 (E_RNA) where: Base-Base interactions energy: -273.606 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.497 local terms energy: -195.380742 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -392.784453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784453 (E_RNA) where: Base-Base interactions energy: -220.477 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.369 local terms energy: -172.290023 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -306.005146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.005146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.005146 (E_RNA) where: Base-Base interactions energy: -147.660 where: short stacking energy: -92.882 Base-Backbone interact. energy: 0.369 local terms energy: -159.360033 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -218.949806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.949806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.949806 (E_RNA) where: Base-Base interactions energy: -74.404 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.789 local terms energy: -143.756623 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -186.843127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.843127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.843127 (E_RNA) where: Base-Base interactions energy: -52.517 where: short stacking energy: -52.701 Base-Backbone interact. energy: -0.486 local terms energy: -133.840162 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -191.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.418803 (E_RNA) where: Base-Base interactions energy: -64.459 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.375 local terms energy: -126.584962 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: 4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -167.134504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.134504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.134504 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.236 local terms energy: -127.126857 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: 8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -151.268838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.268838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.268838 (E_RNA) where: Base-Base interactions energy: -30.281 where: short stacking energy: -30.281 Base-Backbone interact. energy: -0.728 local terms energy: -120.335566 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: 9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -161.570540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.570540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.570540 (E_RNA) where: Base-Base interactions energy: -58.788 where: short stacking energy: -52.635 Base-Backbone interact. energy: -1.440 local terms energy: -101.342080 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: 2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -546.903834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.903834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903834 (E_RNA) where: Base-Base interactions energy: -339.652 where: short stacking energy: -163.512 Base-Backbone interact. energy: 0.058 local terms energy: -207.309340 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -44.559 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -452.123962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.123962 (E_RNA) where: Base-Base interactions energy: -268.098 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.289 local terms energy: -183.783204 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -386.734985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.734985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.734985 (E_RNA) where: Base-Base interactions energy: -219.440 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.029 local terms energy: -168.315157 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -318.359486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.359486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359486 (E_RNA) where: Base-Base interactions energy: -171.321 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.241 local terms energy: -146.797470 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -222.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.217055 (E_RNA) where: Base-Base interactions energy: -84.306 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.828 local terms energy: -140.091346 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -194.146750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.146750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.146750 (E_RNA) where: Base-Base interactions energy: -61.931 where: short stacking energy: -42.595 Base-Backbone interact. energy: 1.469 local terms energy: -133.684182 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: 7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -178.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.996363 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.234 local terms energy: -132.080368 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -164.306185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.306185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.306185 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.739 local terms energy: -110.245832 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: 10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -153.477121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.477121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.477121 (E_RNA) where: Base-Base interactions energy: -35.555 where: short stacking energy: -28.557 Base-Backbone interact. energy: -1.427 local terms energy: -117.731325 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: 12.426 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -163.026807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.026807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.026807 (E_RNA) where: Base-Base interactions energy: -45.302 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.641 local terms energy: -118.520597 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -542.932270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.932270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932270 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.171 local terms energy: -193.917254 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -449.299190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.299190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.299190 (E_RNA) where: Base-Base interactions energy: -258.181 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.029 local terms energy: -191.318654 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -27.458 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: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -395.876934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.876934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876934 (E_RNA) where: Base-Base interactions energy: -213.779 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.518 local terms energy: -181.579853 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -322.353554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.353554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.353554 (E_RNA) where: Base-Base interactions energy: -175.204 where: short stacking energy: -82.040 Base-Backbone interact. energy: 0.138 local terms energy: -149.484491 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -267.591370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.591370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.591370 (E_RNA) where: Base-Base interactions energy: -111.118 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.312 local terms energy: -156.161543 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -192.133045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.133045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.133045 (E_RNA) where: Base-Base interactions energy: -63.719 where: short stacking energy: -32.071 Base-Backbone interact. energy: 0.045 local terms energy: -128.459161 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -186.972555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.972555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.972555 (E_RNA) where: Base-Base interactions energy: -67.016 where: short stacking energy: -51.915 Base-Backbone interact. energy: 0.218 local terms energy: -120.174408 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: 8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -165.990560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.990560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.990560 (E_RNA) where: Base-Base interactions energy: -46.483 where: short stacking energy: -26.409 Base-Backbone interact. energy: -0.942 local terms energy: -118.565558 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: 19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -152.235629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.235629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.235629 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -39.330 Base-Backbone interact. energy: 1.921 local terms energy: -114.321217 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -155.608628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.608628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.608628 (E_RNA) where: Base-Base interactions energy: -44.287 where: short stacking energy: -44.287 Base-Backbone interact. energy: 2.678 local terms energy: -113.999887 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -1.494 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -544.216134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216134 (E_RNA) where: Base-Base interactions energy: -345.963 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.016 local terms energy: -198.237401 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -473.731991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.731991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.731991 (E_RNA) where: Base-Base interactions energy: -286.651 where: short stacking energy: -124.284 Base-Backbone interact. energy: -0.227 local terms energy: -186.853906 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -404.474235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.474235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.474235 (E_RNA) where: Base-Base interactions energy: -220.820 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.478 local terms energy: -183.176190 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -22.095 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: 178 Temperature: 1.050000 Total energy: -334.089799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.089799 (E_RNA) where: Base-Base interactions energy: -181.811 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.341 local terms energy: -151.937666 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -260.483467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.483467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.483467 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.638 local terms energy: -128.705749 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -184.193199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.193199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.193199 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -59.967 Base-Backbone interact. energy: 5.328 local terms energy: -122.858465 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -178.581560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.581560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.581560 (E_RNA) where: Base-Base interactions energy: -50.804 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.921 local terms energy: -126.857231 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: 5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -168.907115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.907115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.907115 (E_RNA) where: Base-Base interactions energy: -47.936 where: short stacking energy: -46.394 Base-Backbone interact. energy: 0.619 local terms energy: -121.589930 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: 5.380 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -167.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.885270 (E_RNA) where: Base-Base interactions energy: -59.375 where: short stacking energy: -59.375 Base-Backbone interact. energy: 1.509 local terms energy: -110.019294 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: 5.830 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -152.698483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.698483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.698483 (E_RNA) where: Base-Base interactions energy: -29.626 where: short stacking energy: -29.626 Base-Backbone interact. energy: 0.960 local terms energy: -124.033119 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: 4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -549.903413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.903413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903413 (E_RNA) where: Base-Base interactions energy: -347.013 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.427 local terms energy: -203.800944 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -469.143677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.143677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.143677 (E_RNA) where: Base-Base interactions energy: -290.382 where: short stacking energy: -127.821 Base-Backbone interact. energy: -0.227 local terms energy: -179.108456 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -389.688152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.688152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688152 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -116.807 Base-Backbone interact. energy: -0.110 local terms energy: -158.938045 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -321.576497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.576497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.576497 (E_RNA) where: Base-Base interactions energy: -170.401 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.325 local terms energy: -150.960364 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -252.477227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.477227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.477227 (E_RNA) where: Base-Base interactions energy: -107.057 where: short stacking energy: -58.487 Base-Backbone interact. energy: -1.399 local terms energy: -144.021338 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -219.067150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.067150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.067150 (E_RNA) where: Base-Base interactions energy: -80.750 where: short stacking energy: -72.049 Base-Backbone interact. energy: 0.285 local terms energy: -139.625301 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -174.302856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.302856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.302856 (E_RNA) where: Base-Base interactions energy: -42.384 where: short stacking energy: -42.088 Base-Backbone interact. energy: 3.764 local terms energy: -135.955601 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -180.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.474194 (E_RNA) where: Base-Base interactions energy: -76.811 where: short stacking energy: -52.950 Base-Backbone interact. energy: -0.305 local terms energy: -103.358947 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: 3.160 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -151.001737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.001737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.001737 (E_RNA) where: Base-Base interactions energy: -57.856 where: short stacking energy: -41.717 Base-Backbone interact. energy: 3.306 local terms energy: -96.782977 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: 10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -147.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.067156 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -40.200 Base-Backbone interact. energy: -1.109 local terms energy: -102.264373 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 11.515 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -527.723993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.723993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.723993 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.304 local terms energy: -186.396658 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -451.518157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.518157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518157 (E_RNA) where: Base-Base interactions energy: -259.163 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.002 local terms energy: -192.352285 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -377.339433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.339433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.339433 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.422 local terms energy: -163.578280 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -334.101804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.101804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.101804 (E_RNA) where: Base-Base interactions energy: -192.514 where: short stacking energy: -104.652 Base-Backbone interact. energy: 0.221 local terms energy: -141.809434 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -246.842395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.842395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.842395 (E_RNA) where: Base-Base interactions energy: -104.833 where: short stacking energy: -69.163 Base-Backbone interact. energy: 1.077 local terms energy: -143.086914 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -220.012845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.012845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.012845 (E_RNA) where: Base-Base interactions energy: -99.714 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.604 local terms energy: -120.689302 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -174.218543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.218543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.218543 (E_RNA) where: Base-Base interactions energy: -61.476 where: short stacking energy: -57.805 Base-Backbone interact. energy: 0.030 local terms energy: -112.772729 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: 7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -170.249643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.249643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.249643 (E_RNA) where: Base-Base interactions energy: -53.327 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.192 local terms energy: -116.729892 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -165.835360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.835360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.835360 (E_RNA) where: Base-Base interactions energy: -38.172 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.920 local terms energy: -126.743787 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: 10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -157.147855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.147855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.147855 (E_RNA) where: Base-Base interactions energy: -41.775 where: short stacking energy: -41.602 Base-Backbone interact. energy: -1.077 local terms energy: -114.447237 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: 11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -536.826388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.826388 (E_RNA) where: Base-Base interactions energy: -335.819 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.236 local terms energy: -200.770890 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -448.596355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.596355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.596355 (E_RNA) where: Base-Base interactions energy: -249.286 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.095 local terms energy: -199.214616 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -31.568 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -394.025284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.025284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.025284 (E_RNA) where: Base-Base interactions energy: -228.443 where: short stacking energy: -104.201 Base-Backbone interact. energy: 0.853 local terms energy: -166.435024 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -323.612281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.612281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.612281 (E_RNA) where: Base-Base interactions energy: -173.848 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.251 local terms energy: -150.792136 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -280.931584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.931584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.931584 (E_RNA) where: Base-Base interactions energy: -140.994 where: short stacking energy: -87.338 Base-Backbone interact. energy: -1.018 local terms energy: -138.919287 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -248.308387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.308387 (E_RNA) where: Base-Base interactions energy: -104.824 where: short stacking energy: -72.792 Base-Backbone interact. energy: -1.553 local terms energy: -142.363495 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -167.656744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.656744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.656744 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -43.546 Base-Backbone interact. energy: -0.268 local terms energy: -122.821595 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: 2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -171.296382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.296382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.296382 (E_RNA) where: Base-Base interactions energy: -50.911 where: short stacking energy: -43.987 Base-Backbone interact. energy: 0.093 local terms energy: -120.478509 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: 4.829 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -179.362529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.362529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.362529 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -56.486 Base-Backbone interact. energy: -0.331 local terms energy: -116.242399 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -11.663 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -149.346173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.346173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.346173 (E_RNA) where: Base-Base interactions energy: -35.607 where: short stacking energy: -35.607 Base-Backbone interact. energy: -0.233 local terms energy: -113.710768 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: 4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -533.653820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.653820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653820 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.223 local terms energy: -203.947468 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -453.824504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.824504 (E_RNA) where: Base-Base interactions energy: -268.342 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.236 local terms energy: -185.245908 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -33.919 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: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -393.180154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.180154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180154 (E_RNA) where: Base-Base interactions energy: -227.106 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.112 local terms energy: -165.962059 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -325.023080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.023080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.023080 (E_RNA) where: Base-Base interactions energy: -160.018 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.155 local terms energy: -164.849460 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -20.863 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: 182 Temperature: 1.100000 Total energy: -279.110052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.110052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.110052 (E_RNA) where: Base-Base interactions energy: -117.591 where: short stacking energy: -72.333 Base-Backbone interact. energy: 1.402 local terms energy: -162.920859 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -241.108021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.108021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.108021 (E_RNA) where: Base-Base interactions energy: -101.152 where: short stacking energy: -64.292 Base-Backbone interact. energy: 0.583 local terms energy: -140.539202 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -1.315 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -175.818655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.818655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.818655 (E_RNA) where: Base-Base interactions energy: -61.339 where: short stacking energy: -47.257 Base-Backbone interact. energy: -0.566 local terms energy: -114.210755 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: 9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -174.438625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.438625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.438625 (E_RNA) where: Base-Base interactions energy: -38.269 where: short stacking energy: -38.269 Base-Backbone interact. energy: 0.940 local terms energy: -137.487056 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: 6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -150.696631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.696631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.696631 (E_RNA) where: Base-Base interactions energy: -42.540 where: short stacking energy: -27.886 Base-Backbone interact. energy: 7.417 local terms energy: -116.541232 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: 8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -154.997967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.997967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.997967 (E_RNA) where: Base-Base interactions energy: -33.227 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.329 local terms energy: -121.511949 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: 5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -557.142454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142454 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.202 local terms energy: -209.014342 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -462.990666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.990666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.990666 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.355 local terms energy: -183.202600 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -34.342 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -389.321076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.321076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.321076 (E_RNA) where: Base-Base interactions energy: -222.742 where: short stacking energy: -104.430 Base-Backbone interact. energy: -0.094 local terms energy: -166.484807 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -309.013137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.013137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013137 (E_RNA) where: Base-Base interactions energy: -156.681 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.351 local terms energy: -151.980588 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -15.256 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -245.282604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.282604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.282604 (E_RNA) where: Base-Base interactions energy: -99.758 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.739 local terms energy: -144.784862 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -257.910555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.910555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.910555 (E_RNA) where: Base-Base interactions energy: -116.839 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.006 local terms energy: -142.343685 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -186.784536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.784536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.784536 (E_RNA) where: Base-Base interactions energy: -51.515 where: short stacking energy: -44.700 Base-Backbone interact. energy: 0.411 local terms energy: -135.681113 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -185.062845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.062845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.062845 (E_RNA) where: Base-Base interactions energy: -54.325 where: short stacking energy: -50.743 Base-Backbone interact. energy: -0.437 local terms energy: -130.301231 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -170.222982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.222982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.222982 (E_RNA) where: Base-Base interactions energy: -46.726 where: short stacking energy: -43.626 Base-Backbone interact. energy: -0.307 local terms energy: -123.565312 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: 5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -144.722346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.722346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.722346 (E_RNA) where: Base-Base interactions energy: -38.677 where: short stacking energy: -38.558 Base-Backbone interact. energy: 1.500 local terms energy: -107.545346 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: 8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -551.309213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.309213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309213 (E_RNA) where: Base-Base interactions energy: -346.423 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.119 local terms energy: -204.767854 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -466.357580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.357580 (E_RNA) where: Base-Base interactions energy: -279.251 where: short stacking energy: -137.104 Base-Backbone interact. energy: 0.272 local terms energy: -187.378607 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -378.741202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.741202 (E_RNA) where: Base-Base interactions energy: -215.108 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.399 local terms energy: -163.234273 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -14.342 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: 184 Temperature: 1.050000 Total energy: -306.433568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.433568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.433568 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.196 local terms energy: -147.398811 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -287.215543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.215543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.215543 (E_RNA) where: Base-Base interactions energy: -119.929 where: short stacking energy: -87.322 Base-Backbone interact. energy: -0.191 local terms energy: -167.095367 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -247.440271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.440271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.440271 (E_RNA) where: Base-Base interactions energy: -122.237 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.663 local terms energy: -126.822264 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -180.185921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.185921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185921 (E_RNA) where: Base-Base interactions energy: -58.331 where: short stacking energy: -49.094 Base-Backbone interact. energy: -0.427 local terms energy: -121.428101 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -160.266273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.266273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.266273 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.578 local terms energy: -117.490977 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: 7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -171.743417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.743417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.743417 (E_RNA) where: Base-Base interactions energy: -58.982 where: short stacking energy: -53.276 Base-Backbone interact. energy: -0.755 local terms energy: -112.925868 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -153.876575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.876575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.876575 (E_RNA) where: Base-Base interactions energy: -30.045 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.326 local terms energy: -124.331801 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: 10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -543.467379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.467379 (E_RNA) where: Base-Base interactions energy: -341.316 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.154 local terms energy: -203.392514 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -32.006 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: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -481.318301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.318301 (E_RNA) where: Base-Base interactions energy: -288.698 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.797 local terms energy: -191.823165 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -371.604356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.604356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.604356 (E_RNA) where: Base-Base interactions energy: -208.383 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.239 local terms energy: -163.281352 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -318.877130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877130 (E_RNA) where: Base-Base interactions energy: -160.920 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.230 local terms energy: -157.726986 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -267.408328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.408328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408328 (E_RNA) where: Base-Base interactions energy: -114.698 where: short stacking energy: -78.120 Base-Backbone interact. energy: 0.134 local terms energy: -153.144060 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -9.720 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -229.836061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.836061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.836061 (E_RNA) where: Base-Base interactions energy: -93.552 where: short stacking energy: -61.730 Base-Backbone interact. energy: -0.770 local terms energy: -135.513924 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -184.730655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.730655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.730655 (E_RNA) where: Base-Base interactions energy: -48.992 where: short stacking energy: -48.992 Base-Backbone interact. energy: 1.472 local terms energy: -137.211091 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -164.097911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.097911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.097911 (E_RNA) where: Base-Base interactions energy: -42.719 where: short stacking energy: -39.361 Base-Backbone interact. energy: 0.785 local terms energy: -122.949473 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -172.235734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.235734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.235734 (E_RNA) where: Base-Base interactions energy: -42.146 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.375 local terms energy: -129.715270 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -152.967330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.967330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.967330 (E_RNA) where: Base-Base interactions energy: -27.220 where: short stacking energy: -27.220 Base-Backbone interact. energy: -0.437 local terms energy: -126.210789 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: 5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -547.769685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.769685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769685 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.689 local terms energy: -200.757230 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -476.063685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.063685 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.215 local terms energy: -183.345452 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -373.750635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.750635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.750635 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -103.778 Base-Backbone interact. energy: -0.733 local terms energy: -168.313981 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -18.483 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -312.879778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.879778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.879778 (E_RNA) where: Base-Base interactions energy: -155.260 where: short stacking energy: -98.834 Base-Backbone interact. energy: 0.538 local terms energy: -158.157212 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -272.278175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.278175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.278175 (E_RNA) where: Base-Base interactions energy: -122.915 where: short stacking energy: -73.509 Base-Backbone interact. energy: -0.353 local terms energy: -149.317171 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -248.232466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.232466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.232466 (E_RNA) where: Base-Base interactions energy: -98.186 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.025 local terms energy: -150.073472 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -199.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.939112 (E_RNA) where: Base-Base interactions energy: -74.461 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.217 local terms energy: -125.314244 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -159.117297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.117297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.117297 (E_RNA) where: Base-Base interactions energy: -38.986 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.462 local terms energy: -119.669161 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -4.284 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: 186 Temperature: 1.300000 Total energy: -163.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.293312 (E_RNA) where: Base-Base interactions energy: -37.942 where: short stacking energy: -37.942 Base-Backbone interact. energy: -0.261 local terms energy: -128.275877 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: 4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -147.327193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.327193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.327193 (E_RNA) where: Base-Base interactions energy: -39.142 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.499 local terms energy: -107.686327 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: 7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -542.973597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973597 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.006 local terms energy: -204.770508 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -439.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.990936 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -111.394 Base-Backbone interact. energy: -0.027 local terms energy: -180.538097 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -396.606475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.606475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.606475 (E_RNA) where: Base-Base interactions energy: -229.963 where: short stacking energy: -114.070 Base-Backbone interact. energy: 0.944 local terms energy: -167.636070 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -302.683690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.683690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.683690 (E_RNA) where: Base-Base interactions energy: -152.042 where: short stacking energy: -88.990 Base-Backbone interact. energy: 0.855 local terms energy: -153.725568 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -252.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.748873 (E_RNA) where: Base-Base interactions energy: -108.923 where: short stacking energy: -71.831 Base-Backbone interact. energy: 0.692 local terms energy: -144.683672 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -239.191806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.191806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.191806 (E_RNA) where: Base-Base interactions energy: -106.072 where: short stacking energy: -67.358 Base-Backbone interact. energy: -0.475 local terms energy: -132.645408 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -186.767702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.767702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.767702 (E_RNA) where: Base-Base interactions energy: -56.504 where: short stacking energy: -45.347 Base-Backbone interact. energy: -0.173 local terms energy: -130.416816 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -169.898042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.898042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.898042 (E_RNA) where: Base-Base interactions energy: -43.057 where: short stacking energy: -43.057 Base-Backbone interact. energy: -0.501 local terms energy: -126.340383 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: 7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -164.201084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.201084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.201084 (E_RNA) where: Base-Base interactions energy: -49.168 where: short stacking energy: -43.844 Base-Backbone interact. energy: -1.041 local terms energy: -114.125148 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: 9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -156.775210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.775210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.775210 (E_RNA) where: Base-Base interactions energy: -51.143 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.155 local terms energy: -105.477750 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: 6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -525.707173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707173 (E_RNA) where: Base-Base interactions energy: -320.453 where: short stacking energy: -142.344 Base-Backbone interact. energy: -1.401 local terms energy: -203.853442 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.354 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -449.370675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.370675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.370675 (E_RNA) where: Base-Base interactions energy: -270.971 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.201 local terms energy: -178.199274 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -392.667429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.667429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.667429 (E_RNA) where: Base-Base interactions energy: -218.543 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.340 local terms energy: -173.784491 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -323.432487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.432487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.432487 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.383 local terms energy: -153.130930 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -270.218661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.218661 (E_RNA) where: Base-Base interactions energy: -125.456 where: short stacking energy: -78.655 Base-Backbone interact. energy: 0.404 local terms energy: -145.165964 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -263.077374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.077374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.077374 (E_RNA) where: Base-Base interactions energy: -136.619 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.289 local terms energy: -126.169415 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -200.341034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.341034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.341034 (E_RNA) where: Base-Base interactions energy: -69.991 where: short stacking energy: -62.814 Base-Backbone interact. energy: -1.122 local terms energy: -129.228549 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -167.355883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.355883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.355883 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -35.668 Base-Backbone interact. energy: -0.394 local terms energy: -130.456733 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: 2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -158.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.740288 (E_RNA) where: Base-Base interactions energy: -53.864 where: short stacking energy: -49.575 Base-Backbone interact. energy: 0.863 local terms energy: -105.919252 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: 8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -146.277975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.277975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.277975 (E_RNA) where: Base-Base interactions energy: -35.902 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.362 local terms energy: -110.532762 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -541.396641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.396641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.396641 (E_RNA) where: Base-Base interactions energy: -340.333 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.209 local terms energy: -200.854580 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -471.927616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.927616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.927616 (E_RNA) where: Base-Base interactions energy: -296.679 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.436 local terms energy: -174.812248 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -389.273787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.273787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.273787 (E_RNA) where: Base-Base interactions energy: -234.243 where: short stacking energy: -114.847 Base-Backbone interact. energy: -0.331 local terms energy: -154.700510 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -304.308900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.308900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.308900 (E_RNA) where: Base-Base interactions energy: -152.790 where: short stacking energy: -86.065 Base-Backbone interact. energy: 0.901 local terms energy: -152.419876 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -265.518959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.518959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.518959 (E_RNA) where: Base-Base interactions energy: -113.871 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.386 local terms energy: -151.261660 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -11.163 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -255.244614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.244614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.244614 (E_RNA) where: Base-Base interactions energy: -107.239 where: short stacking energy: -69.663 Base-Backbone interact. energy: 0.385 local terms energy: -148.390778 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -199.965130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.965130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.965130 (E_RNA) where: Base-Base interactions energy: -69.195 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.164 local terms energy: -130.811898 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -163.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.155142 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -39.041 Base-Backbone interact. energy: 0.072 local terms energy: -118.062460 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: 4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -160.599389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.599389 (E_RNA) where: Base-Base interactions energy: -49.726 where: short stacking energy: -39.703 Base-Backbone interact. energy: 1.111 local terms energy: -111.984695 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -159.196447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.196447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.196447 (E_RNA) where: Base-Base interactions energy: -47.821 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.386 local terms energy: -110.989249 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -539.487694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.487694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487694 (E_RNA) where: Base-Base interactions energy: -342.850 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.023 local terms energy: -196.615158 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -24.613 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -467.250891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.250891 (E_RNA) where: Base-Base interactions energy: -281.514 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.125 local terms energy: -185.611075 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -38.319 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -409.667092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.667092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.667092 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -111.473 Base-Backbone interact. energy: 0.992 local terms energy: -173.021000 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -328.556999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.556999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.556999 (E_RNA) where: Base-Base interactions energy: -179.715 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.263 local terms energy: -148.579251 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -265.476122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476122 (E_RNA) where: Base-Base interactions energy: -128.106 where: short stacking energy: -83.163 Base-Backbone interact. energy: 0.233 local terms energy: -137.603197 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -268.746777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.746777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.746777 (E_RNA) where: Base-Base interactions energy: -111.412 where: short stacking energy: -76.295 Base-Backbone interact. energy: -1.103 local terms energy: -156.231956 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -176.630946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.630946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.630946 (E_RNA) where: Base-Base interactions energy: -57.525 where: short stacking energy: -49.076 Base-Backbone interact. energy: -0.552 local terms energy: -118.553490 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -165.342556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.342556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.342556 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -37.610 Base-Backbone interact. energy: 0.387 local terms energy: -125.726597 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: 8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -153.300118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.300118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.300118 (E_RNA) where: Base-Base interactions energy: -33.354 where: short stacking energy: -27.766 Base-Backbone interact. energy: -0.809 local terms energy: -119.137080 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -155.526941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.526941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.526941 (E_RNA) where: Base-Base interactions energy: -34.534 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.262 local terms energy: -121.797201 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: 5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -575.327053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327053 (E_RNA) where: Base-Base interactions energy: -370.337 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.360 local terms energy: -204.630620 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -51.145 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -460.580238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.580238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.580238 (E_RNA) where: Base-Base interactions energy: -286.842 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.359 local terms energy: -173.378433 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -29.922 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -413.818071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.818071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.818071 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -120.179 Base-Backbone interact. energy: 2.403 local terms energy: -166.485148 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -325.434245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.434245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.434245 (E_RNA) where: Base-Base interactions energy: -168.303 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.135 local terms energy: -161.646997 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -264.392625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.392625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.392625 (E_RNA) where: Base-Base interactions energy: -112.539 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.260 local terms energy: -152.444646 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -248.069804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.069804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.069804 (E_RNA) where: Base-Base interactions energy: -118.650 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.016 local terms energy: -129.404533 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -186.132395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.132395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.132395 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -49.354 Base-Backbone interact. energy: 0.574 local terms energy: -130.606626 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -172.864116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.864116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.864116 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -48.573 Base-Backbone interact. energy: -0.062 local terms energy: -110.437822 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: 7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -160.181451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.181451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.181451 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.634 local terms energy: -111.268884 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -163.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.558310 (E_RNA) where: Base-Base interactions energy: -38.691 where: short stacking energy: -32.101 Base-Backbone interact. energy: -0.320 local terms energy: -124.567904 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: 9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -518.991995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991995 (E_RNA) where: Base-Base interactions energy: -313.390 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.416 local terms energy: -205.185255 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -40.902 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -542.216542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.216542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216542 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.231 local terms energy: -196.571483 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -30.272 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -416.177621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.177621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.177621 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -119.267 Base-Backbone interact. energy: 0.451 local terms energy: -170.821637 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -325.081235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.081235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.081235 (E_RNA) where: Base-Base interactions energy: -171.236 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.149 local terms energy: -153.953314 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -258.739414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.739414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.739414 (E_RNA) where: Base-Base interactions energy: -105.680 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.307 local terms energy: -152.752032 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -8.961 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -210.322773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.322773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.322773 (E_RNA) where: Base-Base interactions energy: -95.695 where: short stacking energy: -57.670 Base-Backbone interact. energy: -0.496 local terms energy: -114.131097 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: 4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -173.825767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.825767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.825767 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.106 local terms energy: -136.619234 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -201.394699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.394699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.394699 (E_RNA) where: Base-Base interactions energy: -71.243 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.279 local terms energy: -130.326991 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -165.778523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.778523 (E_RNA) where: Base-Base interactions energy: -61.233 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.618 local terms energy: -103.927692 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: 8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -144.042017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.042017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.042017 (E_RNA) where: Base-Base interactions energy: -43.871 where: short stacking energy: -35.333 Base-Backbone interact. energy: -0.124 local terms energy: -101.807551 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: 8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -519.998421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.998421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.998421 (E_RNA) where: Base-Base interactions energy: -333.889 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.249 local terms energy: -185.860609 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -33.101 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -529.234854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234854 (E_RNA) where: Base-Base interactions energy: -345.409 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.643 local terms energy: -183.183358 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -30.996 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -428.259311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.259311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.259311 (E_RNA) where: Base-Base interactions energy: -245.510 where: short stacking energy: -123.465 Base-Backbone interact. energy: 0.287 local terms energy: -183.035419 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -339.537728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.537728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.537728 (E_RNA) where: Base-Base interactions energy: -168.072 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.189 local terms energy: -171.458962 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -264.844820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.844820 (E_RNA) where: Base-Base interactions energy: -107.447 where: short stacking energy: -66.849 Base-Backbone interact. energy: -0.565 local terms energy: -157.010587 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -186.531361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.531361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.531361 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -39.603 Base-Backbone interact. energy: 1.207 local terms energy: -136.361080 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: 9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -175.963644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.963644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.963644 (E_RNA) where: Base-Base interactions energy: -55.058 where: short stacking energy: -55.058 Base-Backbone interact. energy: 0.400 local terms energy: -121.635948 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: 7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -191.917060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.917060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.917060 (E_RNA) where: Base-Base interactions energy: -60.431 where: short stacking energy: -55.279 Base-Backbone interact. energy: 1.810 local terms energy: -133.296044 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -2.226 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -164.071371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.071371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.071371 (E_RNA) where: Base-Base interactions energy: -53.695 where: short stacking energy: -42.450 Base-Backbone interact. energy: -0.896 local terms energy: -109.696619 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -153.321963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.321963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.321963 (E_RNA) where: Base-Base interactions energy: -32.469 where: short stacking energy: -27.122 Base-Backbone interact. energy: 0.617 local terms energy: -121.470470 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: 8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -514.176964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176964 (E_RNA) where: Base-Base interactions energy: -320.573 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.322 local terms energy: -194.263586 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -519.092207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.092207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092207 (E_RNA) where: Base-Base interactions energy: -350.454 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.544 local terms energy: -170.279035 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -422.727527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.727527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.727527 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -118.692 Base-Backbone interact. energy: 0.168 local terms energy: -168.606016 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -317.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.909614 (E_RNA) where: Base-Base interactions energy: -168.375 where: short stacking energy: -101.816 Base-Backbone interact. energy: 0.729 local terms energy: -151.062839 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -266.179031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.179031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.179031 (E_RNA) where: Base-Base interactions energy: -127.518 where: short stacking energy: -68.535 Base-Backbone interact. energy: 0.227 local terms energy: -138.888145 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -205.128368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.128368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.128368 (E_RNA) where: Base-Base interactions energy: -54.654 where: short stacking energy: -52.843 Base-Backbone interact. energy: -0.812 local terms energy: -151.114131 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -175.157922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.157922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.157922 (E_RNA) where: Base-Base interactions energy: -42.195 where: short stacking energy: -41.212 Base-Backbone interact. energy: 0.053 local terms energy: -134.434010 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -157.501586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.501586 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -40.742 Base-Backbone interact. energy: -0.303 local terms energy: -111.381906 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: 8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -166.618442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.618442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.618442 (E_RNA) where: Base-Base interactions energy: -40.682 where: short stacking energy: -27.075 Base-Backbone interact. energy: -0.447 local terms energy: -127.817829 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: 7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -166.121822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.121822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.121822 (E_RNA) where: Base-Base interactions energy: -48.438 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.150 local terms energy: -118.015647 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -499.770748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.770748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770748 (E_RNA) where: Base-Base interactions energy: -304.282 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.118 local terms energy: -196.360157 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -525.324625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.324625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324625 (E_RNA) where: Base-Base interactions energy: -334.805 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.872 local terms energy: -190.672862 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -31.671 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -436.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.252856 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -127.692 Base-Backbone interact. energy: -1.099 local terms energy: -175.221380 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -316.693998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.693998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.693998 (E_RNA) where: Base-Base interactions energy: -169.692 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.882 local terms energy: -148.925741 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -262.575758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.575758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.575758 (E_RNA) where: Base-Base interactions energy: -117.969 where: short stacking energy: -77.118 Base-Backbone interact. energy: -0.994 local terms energy: -146.349970 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -208.750013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.750013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.750013 (E_RNA) where: Base-Base interactions energy: -70.261 where: short stacking energy: -65.405 Base-Backbone interact. energy: -0.404 local terms energy: -138.084663 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -177.489135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.489135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.489135 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -43.363 Base-Backbone interact. energy: -0.135 local terms energy: -128.460582 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -157.863337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.863337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.863337 (E_RNA) where: Base-Base interactions energy: -30.564 where: short stacking energy: -30.564 Base-Backbone interact. energy: 1.101 local terms energy: -129.233629 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -148.423045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.423045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.423045 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -38.811 Base-Backbone interact. energy: -0.191 local terms energy: -104.030572 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: 11.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -145.622934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.622934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.622934 (E_RNA) where: Base-Base interactions energy: -35.957 where: short stacking energy: -27.305 Base-Backbone interact. energy: -0.883 local terms energy: -108.782503 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: 11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -546.206642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.206642 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.930 local terms energy: -189.159240 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -506.988673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.988673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.988673 (E_RNA) where: Base-Base interactions energy: -317.849 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.013 local terms energy: -189.126061 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -401.166465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.166465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.166465 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.492 local terms energy: -157.787724 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -310.199620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.199620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.199620 (E_RNA) where: Base-Base interactions energy: -156.746 where: short stacking energy: -94.484 Base-Backbone interact. energy: 0.833 local terms energy: -154.286799 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -255.741296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.741296 (E_RNA) where: Base-Base interactions energy: -120.491 where: short stacking energy: -80.430 Base-Backbone interact. energy: -1.024 local terms energy: -134.226144 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -188.022163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.022163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.022163 (E_RNA) where: Base-Base interactions energy: -58.012 where: short stacking energy: -58.012 Base-Backbone interact. energy: 0.171 local terms energy: -130.181040 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -170.160097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.160097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.160097 (E_RNA) where: Base-Base interactions energy: -30.982 where: short stacking energy: -32.462 Base-Backbone interact. energy: -0.685 local terms energy: -138.493130 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: 7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -177.231309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.231309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.231309 (E_RNA) where: Base-Base interactions energy: -49.618 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.439 local terms energy: -127.174501 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: 3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -157.864217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.864217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.864217 (E_RNA) where: Base-Base interactions energy: -56.720 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.551 local terms energy: -100.620333 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: 6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -148.138313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.138313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.138313 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -35.828 Base-Backbone interact. energy: -1.115 local terms energy: -109.754212 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: 9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -588.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309686 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.176 local terms energy: -207.389119 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -513.786575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786575 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.023 local terms energy: -180.631952 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -394.008605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.008605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.008605 (E_RNA) where: Base-Base interactions energy: -231.419 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.908 local terms energy: -161.680997 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -23.333 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -316.274933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.274933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.274933 (E_RNA) where: Base-Base interactions energy: -160.015 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.689 local terms energy: -155.700577 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -256.185243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.185243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.185243 (E_RNA) where: Base-Base interactions energy: -121.502 where: short stacking energy: -77.247 Base-Backbone interact. energy: 0.857 local terms energy: -135.540290 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -196.484159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.484159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.484159 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -43.358 Base-Backbone interact. energy: -0.538 local terms energy: -143.734707 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: 3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -187.208966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.208966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.208966 (E_RNA) where: Base-Base interactions energy: -60.662 where: short stacking energy: -57.188 Base-Backbone interact. energy: -0.539 local terms energy: -126.323497 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -153.393377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.393377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.393377 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.359 local terms energy: -99.919074 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: 2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -169.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.696109 (E_RNA) where: Base-Base interactions energy: -60.180 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.344 local terms energy: -110.207379 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: 3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -144.943392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.943392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.943392 (E_RNA) where: Base-Base interactions energy: -30.074 where: short stacking energy: -29.165 Base-Backbone interact. energy: 0.410 local terms energy: -115.826522 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: 9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -571.094755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094755 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -155.368 Base-Backbone interact. energy: -1.063 local terms energy: -192.982371 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -499.775173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.775173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.775173 (E_RNA) where: Base-Base interactions energy: -297.254 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.066 local terms energy: -202.455187 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -395.630028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.630028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.630028 (E_RNA) where: Base-Base interactions energy: -230.450 where: short stacking energy: -117.779 Base-Backbone interact. energy: 1.641 local terms energy: -166.820441 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -319.199873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.199873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.199873 (E_RNA) where: Base-Base interactions energy: -149.799 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.517 local terms energy: -169.671146 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -308.448549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.448549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.448549 (E_RNA) where: Base-Base interactions energy: -154.689 where: short stacking energy: -95.023 Base-Backbone interact. energy: -1.426 local terms energy: -152.333770 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -206.685928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.685928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.685928 (E_RNA) where: Base-Base interactions energy: -83.673 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.255 local terms energy: -122.757874 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -180.790624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.790624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.790624 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.632 local terms energy: -131.898254 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -180.185240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.185240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185240 (E_RNA) where: Base-Base interactions energy: -52.913 where: short stacking energy: -39.365 Base-Backbone interact. energy: 0.602 local terms energy: -127.874375 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: 4.226 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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -165.718067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.718067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.718067 (E_RNA) where: Base-Base interactions energy: -38.615 where: short stacking energy: -34.448 Base-Backbone interact. energy: 0.415 local terms energy: -128.689335 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -150.216672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.216672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.216672 (E_RNA) where: Base-Base interactions energy: -39.761 where: short stacking energy: -39.761 Base-Backbone interact. energy: 0.065 local terms energy: -111.192476 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -17.606 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: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -566.743966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.743966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743966 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -144.567 Base-Backbone interact. energy: -1.258 local terms energy: -192.909280 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -482.421205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.421205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.421205 (E_RNA) where: Base-Base interactions energy: -290.748 where: short stacking energy: -131.314 Base-Backbone interact. energy: 0.168 local terms energy: -192.216271 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -394.829710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.829710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.829710 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.098 local terms energy: -171.971305 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -310.509225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.509225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.509225 (E_RNA) where: Base-Base interactions energy: -156.806 where: short stacking energy: -86.003 Base-Backbone interact. energy: 2.532 local terms energy: -156.236165 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -271.872960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.872960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.872960 (E_RNA) where: Base-Base interactions energy: -131.358 where: short stacking energy: -72.979 Base-Backbone interact. energy: 0.172 local terms energy: -140.686865 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -10.970 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -194.513040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.513040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.513040 (E_RNA) where: Base-Base interactions energy: -60.858 where: short stacking energy: -58.964 Base-Backbone interact. energy: 1.263 local terms energy: -134.917367 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -179.866770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.866770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.866770 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -46.348 Base-Backbone interact. energy: 3.104 local terms energy: -128.011940 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -168.212644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.212644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.212644 (E_RNA) where: Base-Base interactions energy: -38.294 where: short stacking energy: -36.552 Base-Backbone interact. energy: 0.437 local terms energy: -130.355526 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: 6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -159.132112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.132112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.132112 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.038 local terms energy: -121.158178 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: 3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -161.015974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.015974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.015974 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.244 local terms energy: -118.597115 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: 6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -578.760328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760328 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.156 local terms energy: -199.686953 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -481.498273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.498273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.498273 (E_RNA) where: Base-Base interactions energy: -289.086 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.083 local terms energy: -192.329774 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -377.339641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.339641 (E_RNA) where: Base-Base interactions energy: -211.792 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.056 local terms energy: -165.491069 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -312.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.943926 (E_RNA) where: Base-Base interactions energy: -163.041 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.066 local terms energy: -149.837631 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -284.864684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.864684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.864684 (E_RNA) where: Base-Base interactions energy: -130.852 where: short stacking energy: -86.707 Base-Backbone interact. energy: 1.335 local terms energy: -155.347764 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -185.554112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.554112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.554112 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -59.247 Base-Backbone interact. energy: -0.065 local terms energy: -118.768447 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -186.676128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.676128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.676128 (E_RNA) where: Base-Base interactions energy: -69.035 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.479 local terms energy: -117.573785 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -157.940808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.940808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.940808 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -35.666 Base-Backbone interact. energy: -0.646 local terms energy: -118.543184 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -164.832691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.832691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.832691 (E_RNA) where: Base-Base interactions energy: -39.968 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.613 local terms energy: -124.547528 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: 8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -140.227258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.227258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.227258 (E_RNA) where: Base-Base interactions energy: -25.242 where: short stacking energy: -22.438 Base-Backbone interact. energy: 2.226 local terms energy: -117.211527 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: 17.699 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -569.213712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213712 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.162 local terms energy: -190.466416 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -23.843 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -478.833026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.833026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.833026 (E_RNA) where: Base-Base interactions energy: -296.625 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.752 local terms energy: -181.456240 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -398.375026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.375026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.375026 (E_RNA) where: Base-Base interactions energy: -223.303 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.870 local terms energy: -174.202233 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -327.815559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.815559 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.427 local terms energy: -148.002525 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -267.318134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.318134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.318134 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -75.434 Base-Backbone interact. energy: 0.136 local terms energy: -144.290099 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -207.486615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.486615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.486615 (E_RNA) where: Base-Base interactions energy: -74.298 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.091 local terms energy: -133.260482 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -173.940202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.940202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.940202 (E_RNA) where: Base-Base interactions energy: -45.743 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.822 local terms energy: -130.090840 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -169.965847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.965847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.965847 (E_RNA) where: Base-Base interactions energy: -50.766 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.351 local terms energy: -119.037011 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: 9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -155.895878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.895878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.895878 (E_RNA) where: Base-Base interactions energy: -37.331 where: short stacking energy: -37.160 Base-Backbone interact. energy: 0.981 local terms energy: -119.958261 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: 6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -149.458919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.458919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.458919 (E_RNA) where: Base-Base interactions energy: -31.959 where: short stacking energy: -28.981 Base-Backbone interact. energy: -0.634 local terms energy: -117.502647 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: 6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -576.632260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.632260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632260 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.424 local terms energy: -193.804253 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -457.660747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.660747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660747 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -126.536 Base-Backbone interact. energy: 0.197 local terms energy: -186.518566 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -359.744010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.744010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.744010 (E_RNA) where: Base-Base interactions energy: -192.779 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.091 local terms energy: -166.873800 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -26.102 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -296.939413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.939413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.939413 (E_RNA) where: Base-Base interactions energy: -152.662 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.465 local terms energy: -146.122300 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -272.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.395639 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.301 local terms energy: -151.524609 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -198.637132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.637132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.637132 (E_RNA) where: Base-Base interactions energy: -48.748 where: short stacking energy: -48.748 Base-Backbone interact. energy: 0.621 local terms energy: -150.510731 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -190.744285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.744285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.744285 (E_RNA) where: Base-Base interactions energy: -59.310 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.364 local terms energy: -131.730561 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -174.615804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.615804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.615804 (E_RNA) where: Base-Base interactions energy: -41.486 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.368 local terms energy: -132.761534 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: 2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -153.741837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.741837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.741837 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.655 local terms energy: -119.469475 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: 9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -144.079337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.079337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.079337 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -30.380 Base-Backbone interact. energy: -1.107 local terms energy: -97.096484 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: 3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -581.213673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213673 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.181 local terms energy: -208.383544 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -471.301611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.301611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.301611 (E_RNA) where: Base-Base interactions energy: -277.833 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.155 local terms energy: -193.313927 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -36.066 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -377.107556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.107556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.107556 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.153 local terms energy: -167.675245 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -284.432079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.432079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.432079 (E_RNA) where: Base-Base interactions energy: -129.613 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.091 local terms energy: -154.728598 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -293.739597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.739597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.739597 (E_RNA) where: Base-Base interactions energy: -130.536 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.832 local terms energy: -162.632105 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -200.379756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.379756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.379756 (E_RNA) where: Base-Base interactions energy: -75.055 where: short stacking energy: -57.599 Base-Backbone interact. energy: 0.678 local terms energy: -126.626849 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: 6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -199.117816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.117816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.117816 (E_RNA) where: Base-Base interactions energy: -67.436 where: short stacking energy: -56.078 Base-Backbone interact. energy: 1.775 local terms energy: -133.456479 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -171.648799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.648799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.648799 (E_RNA) where: Base-Base interactions energy: -53.734 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.275 local terms energy: -118.343988 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -159.048039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.048039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.048039 (E_RNA) where: Base-Base interactions energy: -38.467 where: short stacking energy: -32.961 Base-Backbone interact. energy: -0.743 local terms energy: -120.302803 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: 9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -158.366718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.366718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.366718 (E_RNA) where: Base-Base interactions energy: -37.409 where: short stacking energy: -34.592 Base-Backbone interact. energy: 0.181 local terms energy: -121.138609 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -572.157860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.157860 (E_RNA) where: Base-Base interactions energy: -371.119 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.319 local terms energy: -200.720100 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -468.554459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554459 (E_RNA) where: Base-Base interactions energy: -284.822 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.967 local terms energy: -184.698794 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -31.423 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -397.495692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.495692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.495692 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -113.678 Base-Backbone interact. energy: 0.405 local terms energy: -169.206054 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -270.589876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.589876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.589876 (E_RNA) where: Base-Base interactions energy: -106.066 where: short stacking energy: -78.761 Base-Backbone interact. energy: -0.262 local terms energy: -164.262027 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -291.626070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.626070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.626070 (E_RNA) where: Base-Base interactions energy: -142.147 where: short stacking energy: -86.168 Base-Backbone interact. energy: 0.030 local terms energy: -149.509189 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -192.075215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.075215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.075215 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -42.650 Base-Backbone interact. energy: -0.308 local terms energy: -139.930031 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: 0.209 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -189.661452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.661452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.661452 (E_RNA) where: Base-Base interactions energy: -56.871 where: short stacking energy: -56.871 Base-Backbone interact. energy: -0.848 local terms energy: -132.836256 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -158.934482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.934482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.934482 (E_RNA) where: Base-Base interactions energy: -28.642 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.661 local terms energy: -130.650359 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.440 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: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -157.628663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.628663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.628663 (E_RNA) where: Base-Base interactions energy: -37.290 where: short stacking energy: -34.059 Base-Backbone interact. energy: 0.811 local terms energy: -122.489542 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: 4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -154.232151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.232151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.232151 (E_RNA) where: Base-Base interactions energy: -35.020 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.157 local terms energy: -120.635288 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: 5.750 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -584.116578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116578 (E_RNA) where: Base-Base interactions energy: -386.123 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.132 local terms energy: -197.862031 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -483.344702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.344702 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.578 local terms energy: -198.174709 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -405.023288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.023288 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.547 local terms energy: -168.489562 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -314.779735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.779735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.779735 (E_RNA) where: Base-Base interactions energy: -159.591 where: short stacking energy: -95.152 Base-Backbone interact. energy: -0.328 local terms energy: -155.959418 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -253.314478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.314478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.314478 (E_RNA) where: Base-Base interactions energy: -116.037 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.463 local terms energy: -136.814528 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.933 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: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -195.754583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.754583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.754583 (E_RNA) where: Base-Base interactions energy: -55.273 where: short stacking energy: -55.276 Base-Backbone interact. energy: 1.436 local terms energy: -142.399938 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: 3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -188.199652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.199652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.199652 (E_RNA) where: Base-Base interactions energy: -71.077 where: short stacking energy: -59.174 Base-Backbone interact. energy: 0.016 local terms energy: -118.024220 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -169.937641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.937641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.937641 (E_RNA) where: Base-Base interactions energy: -41.256 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.421 local terms energy: -128.260408 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -149.970046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.970046 (E_RNA) where: Base-Base interactions energy: -31.373 where: short stacking energy: -27.918 Base-Backbone interact. energy: -0.194 local terms energy: -118.402363 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: 8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -142.003128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.003128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.003128 (E_RNA) where: Base-Base interactions energy: -31.513 where: short stacking energy: -29.095 Base-Backbone interact. energy: -2.175 local terms energy: -108.314873 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: 4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -553.080176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080176 (E_RNA) where: Base-Base interactions energy: -353.906 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.292 local terms energy: -198.881764 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -27.216 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -489.397621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.397621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.397621 (E_RNA) where: Base-Base interactions energy: -293.540 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.596 local terms energy: -195.261660 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -29.095 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -402.040966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.040966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.040966 (E_RNA) where: Base-Base interactions energy: -221.809 where: short stacking energy: -106.057 Base-Backbone interact. energy: -2.516 local terms energy: -177.716676 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -304.470997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.470997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.470997 (E_RNA) where: Base-Base interactions energy: -166.582 where: short stacking energy: -89.389 Base-Backbone interact. energy: 0.926 local terms energy: -139.844234 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -256.202971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.202971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.202971 (E_RNA) where: Base-Base interactions energy: -101.237 where: short stacking energy: -66.769 Base-Backbone interact. energy: 0.909 local terms energy: -155.874386 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -24.693 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -198.788907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.788907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.788907 (E_RNA) where: Base-Base interactions energy: -51.278 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.228 local terms energy: -147.891710 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -181.815635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.815635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.815635 (E_RNA) where: Base-Base interactions energy: -46.163 where: short stacking energy: -47.163 Base-Backbone interact. energy: 2.114 local terms energy: -137.766401 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -172.168795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.168795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.168795 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -45.261 Base-Backbone interact. energy: 2.591 local terms energy: -133.768882 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: 0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -173.422183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.422183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.422183 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -36.026 Base-Backbone interact. energy: 0.478 local terms energy: -122.979950 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: 7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -157.736505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.736505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.736505 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -40.150 Base-Backbone interact. energy: 3.756 local terms energy: -116.670230 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -533.933049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.933049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933049 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.248 local terms energy: -195.026249 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -476.447872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.447872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.447872 (E_RNA) where: Base-Base interactions energy: -302.536 where: short stacking energy: -125.065 Base-Backbone interact. energy: -0.769 local terms energy: -173.143255 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -381.439159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439159 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.911 local terms energy: -172.480314 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -364.868432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.868432 (E_RNA) where: Base-Base interactions energy: -215.893 where: short stacking energy: -109.609 Base-Backbone interact. energy: 1.289 local terms energy: -150.265064 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -256.518488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.518488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.518488 (E_RNA) where: Base-Base interactions energy: -114.634 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.796 local terms energy: -141.088308 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -187.196501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.196501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.196501 (E_RNA) where: Base-Base interactions energy: -54.875 where: short stacking energy: -46.110 Base-Backbone interact. energy: -0.592 local terms energy: -131.730181 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -216.774447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.774447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.774447 (E_RNA) where: Base-Base interactions energy: -82.582 where: short stacking energy: -67.954 Base-Backbone interact. energy: -0.562 local terms energy: -134.574635 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -170.851829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.851829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.851829 (E_RNA) where: Base-Base interactions energy: -53.763 where: short stacking energy: -53.245 Base-Backbone interact. energy: 5.675 local terms energy: -128.884189 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -164.529187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.529187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.529187 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -43.494 Base-Backbone interact. energy: -0.775 local terms energy: -117.155836 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -144.162065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.162065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.162065 (E_RNA) where: Base-Base interactions energy: -26.552 where: short stacking energy: -24.500 Base-Backbone interact. energy: 2.144 local terms energy: -120.779242 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: 11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -522.315289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315289 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.061 local terms energy: -188.082042 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -35.519 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -515.577223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.577223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.577223 (E_RNA) where: Base-Base interactions energy: -327.510 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.362 local terms energy: -187.704977 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -373.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.796639 (E_RNA) where: Base-Base interactions energy: -205.473 where: short stacking energy: -110.248 Base-Backbone interact. energy: -0.156 local terms energy: -168.167266 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -19.047 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -363.847760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847760 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.945 local terms energy: -171.712869 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -253.903745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.903745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.903745 (E_RNA) where: Base-Base interactions energy: -126.164 where: short stacking energy: -75.179 Base-Backbone interact. energy: -0.847 local terms energy: -127.292103 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -196.784720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.784720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.784720 (E_RNA) where: Base-Base interactions energy: -55.659 where: short stacking energy: -47.518 Base-Backbone interact. energy: -0.276 local terms energy: -140.849919 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -1.070 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -176.081098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.081098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.081098 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -47.006 Base-Backbone interact. energy: -0.495 local terms energy: -127.026087 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: 5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -163.617067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.617067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.617067 (E_RNA) where: Base-Base interactions energy: -32.048 where: short stacking energy: -24.310 Base-Backbone interact. energy: 1.540 local terms energy: -133.108966 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: 9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -168.403319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.403319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.403319 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -29.295 Base-Backbone interact. energy: 0.663 local terms energy: -128.320317 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -147.459706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.459706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.459706 (E_RNA) where: Base-Base interactions energy: -45.089 where: short stacking energy: -27.367 Base-Backbone interact. energy: 0.040 local terms energy: -103.351350 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: 6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -520.802054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.802054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.802054 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.046 local terms energy: -190.953155 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -37.600 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -502.515150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.515150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.515150 (E_RNA) where: Base-Base interactions energy: -320.196 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.390 local terms energy: -182.696450 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -384.342577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342577 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -116.178 Base-Backbone interact. energy: 1.110 local terms energy: -170.884936 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -360.948165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948165 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -95.356 Base-Backbone interact. energy: -0.447 local terms energy: -162.631054 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -269.641624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.641624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.641624 (E_RNA) where: Base-Base interactions energy: -117.732 where: short stacking energy: -72.460 Base-Backbone interact. energy: 2.461 local terms energy: -154.371021 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -203.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.650992 (E_RNA) where: Base-Base interactions energy: -63.047 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.106 local terms energy: -140.497748 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -6.139 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -175.068662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.068662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.068662 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.569 local terms energy: -130.536728 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: 7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -174.790013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.790013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.790013 (E_RNA) where: Base-Base interactions energy: -45.863 where: short stacking energy: -45.588 Base-Backbone interact. energy: -0.442 local terms energy: -128.484928 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -168.224943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.224943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.224943 (E_RNA) where: Base-Base interactions energy: -47.509 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.818 local terms energy: -119.897616 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -18.808 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -167.965764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.965764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.965764 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -36.283 Base-Backbone interact. energy: 2.463 local terms energy: -132.702164 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -514.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726396 (E_RNA) where: Base-Base interactions energy: -321.721 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.786 local terms energy: -192.285019 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -21.603 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: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -474.913988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.913988 (E_RNA) where: Base-Base interactions energy: -293.158 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.353 local terms energy: -181.403598 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -33.086 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -384.894561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.894561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.894561 (E_RNA) where: Base-Base interactions energy: -220.744 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.567 local terms energy: -163.602506 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -375.390263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.390263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390263 (E_RNA) where: Base-Base interactions energy: -206.534 where: short stacking energy: -118.173 Base-Backbone interact. energy: -1.310 local terms energy: -167.545492 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -273.805383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.805383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.805383 (E_RNA) where: Base-Base interactions energy: -126.456 where: short stacking energy: -80.962 Base-Backbone interact. energy: -0.584 local terms energy: -148.929732 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -185.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.567785 (E_RNA) where: Base-Base interactions energy: -54.713 where: short stacking energy: -53.571 Base-Backbone interact. energy: 0.125 local terms energy: -131.935137 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -193.581987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.581987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.581987 (E_RNA) where: Base-Base interactions energy: -79.648 where: short stacking energy: -45.994 Base-Backbone interact. energy: -0.619 local terms energy: -113.315369 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -151.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.915961 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -32.606 Base-Backbone interact. energy: 0.145 local terms energy: -110.922886 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: 6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -159.718205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.718205 (E_RNA) where: Base-Base interactions energy: -45.044 where: short stacking energy: -43.240 Base-Backbone interact. energy: -0.584 local terms energy: -114.090015 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: 7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -140.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.311903 (E_RNA) where: Base-Base interactions energy: -35.177 where: short stacking energy: -31.319 Base-Backbone interact. energy: 1.659 local terms energy: -106.793740 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: 15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -515.820274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.820274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.820274 (E_RNA) where: Base-Base interactions energy: -315.132 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.541 local terms energy: -200.500693 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -509.445899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.445899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445899 (E_RNA) where: Base-Base interactions energy: -323.641 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.004 local terms energy: -185.801159 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -371.726316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.726316 (E_RNA) where: Base-Base interactions energy: -218.038 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.181 local terms energy: -153.506519 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -304.548491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.548491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.548491 (E_RNA) where: Base-Base interactions energy: -144.152 where: short stacking energy: -90.031 Base-Backbone interact. energy: 1.018 local terms energy: -162.344848 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -335.572774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.572774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.572774 (E_RNA) where: Base-Base interactions energy: -189.542 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.202 local terms energy: -145.829003 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -217.563861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.563861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.563861 (E_RNA) where: Base-Base interactions energy: -74.563 where: short stacking energy: -48.637 Base-Backbone interact. energy: -0.440 local terms energy: -142.560996 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -8.542 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -176.383168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.383168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.383168 (E_RNA) where: Base-Base interactions energy: -60.097 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.598 local terms energy: -117.381382 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -169.070306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.070306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.070306 (E_RNA) where: Base-Base interactions energy: -48.770 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.781 local terms energy: -119.666251 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -162.228624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.228624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.228624 (E_RNA) where: Base-Base interactions energy: -41.403 where: short stacking energy: -41.372 Base-Backbone interact. energy: -0.240 local terms energy: -121.557353 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -18.889 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: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -150.557202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.557202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.557202 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -39.890 Base-Backbone interact. energy: 0.843 local terms energy: -109.515044 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -505.113679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.113679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.113679 (E_RNA) where: Base-Base interactions energy: -311.799 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.568 local terms energy: -193.042365 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -31.513 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: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -508.779403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.779403 (E_RNA) where: Base-Base interactions energy: -325.521 where: short stacking energy: -155.366 Base-Backbone interact. energy: 1.080 local terms energy: -184.338275 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -392.485294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.485294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.485294 (E_RNA) where: Base-Base interactions energy: -217.311 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.492 local terms energy: -174.682568 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -279.016388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.016388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.016388 (E_RNA) where: Base-Base interactions energy: -135.730 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.895 local terms energy: -142.391680 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -341.791167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791167 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.357 local terms energy: -148.484788 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -23.563 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -221.258241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.258241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.258241 (E_RNA) where: Base-Base interactions energy: -87.096 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.462 local terms energy: -133.699949 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: 3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -184.801999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.801999 (E_RNA) where: Base-Base interactions energy: -42.330 where: short stacking energy: -41.050 Base-Backbone interact. energy: -0.086 local terms energy: -146.668868 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -165.870675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.870675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.870675 (E_RNA) where: Base-Base interactions energy: -46.826 where: short stacking energy: -30.987 Base-Backbone interact. energy: -0.242 local terms energy: -118.802845 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -159.041312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.041312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.041312 (E_RNA) where: Base-Base interactions energy: -37.652 where: short stacking energy: -31.035 Base-Backbone interact. energy: -0.236 local terms energy: -122.083807 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: 8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -136.606910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.606910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.606910 (E_RNA) where: Base-Base interactions energy: -32.590 where: short stacking energy: -23.441 Base-Backbone interact. energy: -0.081 local terms energy: -103.935613 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: 12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -494.060296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.060296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.060296 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.291 local terms energy: -192.297336 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -501.506458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.506458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506458 (E_RNA) where: Base-Base interactions energy: -305.431 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.019 local terms energy: -196.056464 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -389.029650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.029650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.029650 (E_RNA) where: Base-Base interactions energy: -224.086 where: short stacking energy: -105.843 Base-Backbone interact. energy: 0.788 local terms energy: -165.731939 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -362.740725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.740725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.740725 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -101.934 Base-Backbone interact. energy: 1.102 local terms energy: -163.294353 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -275.081587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.081587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081587 (E_RNA) where: Base-Base interactions energy: -115.724 where: short stacking energy: -83.743 Base-Backbone interact. energy: -0.212 local terms energy: -159.145542 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -183.634241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.634241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.634241 (E_RNA) where: Base-Base interactions energy: -50.605 where: short stacking energy: -50.420 Base-Backbone interact. energy: 1.565 local terms energy: -134.742698 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -187.961382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.961382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.961382 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.168 local terms energy: -136.862242 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -165.899567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.899567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.899567 (E_RNA) where: Base-Base interactions energy: -42.825 where: short stacking energy: -40.964 Base-Backbone interact. energy: -0.426 local terms energy: -122.648857 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -160.498627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.498627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.498627 (E_RNA) where: Base-Base interactions energy: -53.226 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.329 local terms energy: -109.713812 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: 5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -148.274237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.274237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.274237 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -40.591 Base-Backbone interact. energy: 1.234 local terms energy: -105.979948 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -543.147740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147740 (E_RNA) where: Base-Base interactions energy: -342.426 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.586 local terms energy: -200.136510 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -37.270 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -504.999779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.999779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999779 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.193 local terms energy: -189.765442 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -399.892538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.892538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.892538 (E_RNA) where: Base-Base interactions energy: -220.446 where: short stacking energy: -122.125 Base-Backbone interact. energy: -1.362 local terms energy: -178.084898 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -324.684218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.684218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.684218 (E_RNA) where: Base-Base interactions energy: -170.670 where: short stacking energy: -92.964 Base-Backbone interact. energy: 0.091 local terms energy: -154.987561 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -237.880450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.880450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.880450 (E_RNA) where: Base-Base interactions energy: -99.219 where: short stacking energy: -68.930 Base-Backbone interact. energy: 0.104 local terms energy: -139.054413 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -212.698551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.698551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.698551 (E_RNA) where: Base-Base interactions energy: -62.228 where: short stacking energy: -55.851 Base-Backbone interact. energy: 0.083 local terms energy: -150.600962 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: 3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -183.902117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.902117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.902117 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -39.711 Base-Backbone interact. energy: -0.428 local terms energy: -136.366535 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -170.514707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.514707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.514707 (E_RNA) where: Base-Base interactions energy: -45.154 where: short stacking energy: -40.847 Base-Backbone interact. energy: 2.287 local terms energy: -128.696289 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -155.943120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.943120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.943120 (E_RNA) where: Base-Base interactions energy: -36.464 where: short stacking energy: -35.764 Base-Backbone interact. energy: 0.467 local terms energy: -119.946232 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: 7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -150.377139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.377139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.377139 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -28.716 Base-Backbone interact. energy: 1.006 local terms energy: -116.511785 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: 8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -520.082798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.082798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.082798 (E_RNA) where: Base-Base interactions energy: -314.541 where: short stacking energy: -159.114 Base-Backbone interact. energy: 1.502 local terms energy: -207.043680 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -25.303 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -499.623450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.623450 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.120 local terms energy: -192.633074 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -401.512281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.512281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.512281 (E_RNA) where: Base-Base interactions energy: -221.172 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.049 local terms energy: -180.340164 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -263.269320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.269320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.269320 (E_RNA) where: Base-Base interactions energy: -106.444 where: short stacking energy: -83.676 Base-Backbone interact. energy: 0.176 local terms energy: -157.588258 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -351.826922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.826922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.826922 (E_RNA) where: Base-Base interactions energy: -210.949 where: short stacking energy: -98.548 Base-Backbone interact. energy: -0.374 local terms energy: -140.504418 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -199.387770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.387770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.387770 (E_RNA) where: Base-Base interactions energy: -64.552 where: short stacking energy: -46.524 Base-Backbone interact. energy: 2.164 local terms energy: -137.000266 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -18.678 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -178.748562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.748562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.748562 (E_RNA) where: Base-Base interactions energy: -61.306 where: short stacking energy: -52.797 Base-Backbone interact. energy: -0.316 local terms energy: -117.126781 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: 3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -167.602782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.602782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.602782 (E_RNA) where: Base-Base interactions energy: -52.583 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.530 local terms energy: -114.489169 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: 5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -157.324659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.324659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.324659 (E_RNA) where: Base-Base interactions energy: -30.149 where: short stacking energy: -22.042 Base-Backbone interact. energy: -0.354 local terms energy: -126.821390 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: 8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -150.054549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.054549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.054549 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.381 local terms energy: -106.294239 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: 10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -524.650572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.650572 (E_RNA) where: Base-Base interactions energy: -326.145 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.552 local terms energy: -198.114741 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -32.150 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: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -503.612843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612843 (E_RNA) where: Base-Base interactions energy: -305.090 where: short stacking energy: -132.852 Base-Backbone interact. energy: -1.059 local terms energy: -197.463308 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -34.777 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -397.400384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.400384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400384 (E_RNA) where: Base-Base interactions energy: -251.705 where: short stacking energy: -110.915 Base-Backbone interact. energy: -0.282 local terms energy: -149.434034 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -263.004076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.004076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.004076 (E_RNA) where: Base-Base interactions energy: -122.246 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.666 local terms energy: -142.231373 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -2.377 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: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -318.086502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.086502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.086502 (E_RNA) where: Base-Base interactions energy: -161.623 where: short stacking energy: -83.739 Base-Backbone interact. energy: 0.947 local terms energy: -157.410295 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -191.676099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.676099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.676099 (E_RNA) where: Base-Base interactions energy: -49.356 where: short stacking energy: -42.334 Base-Backbone interact. energy: -0.050 local terms energy: -142.969498 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -191.338472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.338472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.338472 (E_RNA) where: Base-Base interactions energy: -63.245 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.282 local terms energy: -127.810802 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -167.339417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.339417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.339417 (E_RNA) where: Base-Base interactions energy: -46.936 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.203 local terms energy: -120.200522 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 4.479 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -166.977372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.977372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.977372 (E_RNA) where: Base-Base interactions energy: -52.125 where: short stacking energy: -39.730 Base-Backbone interact. energy: 0.639 local terms energy: -115.491546 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: 10.193 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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -138.805180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.805180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.805180 (E_RNA) where: Base-Base interactions energy: -35.769 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.420 local terms energy: -102.615772 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: 8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -540.310509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310509 (E_RNA) where: Base-Base interactions energy: -334.704 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.585 local terms energy: -205.021327 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -483.044019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.044019 (E_RNA) where: Base-Base interactions energy: -305.447 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.102 local terms energy: -177.494426 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -407.211749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.211749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.211749 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -109.959 Base-Backbone interact. energy: 1.980 local terms energy: -175.513388 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -305.570002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.570002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.570002 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -93.878 Base-Backbone interact. energy: 0.432 local terms energy: -150.651158 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -265.109901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.109901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.109901 (E_RNA) where: Base-Base interactions energy: -123.210 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.852 local terms energy: -141.047790 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -187.277693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.277693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.277693 (E_RNA) where: Base-Base interactions energy: -58.841 where: short stacking energy: -55.709 Base-Backbone interact. energy: 0.391 local terms energy: -132.688569 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -177.238517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.238517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.238517 (E_RNA) where: Base-Base interactions energy: -47.955 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.251 local terms energy: -129.683943 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.627 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: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -175.855453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.855453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.855453 (E_RNA) where: Base-Base interactions energy: -53.870 where: short stacking energy: -31.007 Base-Backbone interact. energy: 0.344 local terms energy: -123.110374 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: 6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -163.620956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.620956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.620956 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -52.990 Base-Backbone interact. energy: 0.859 local terms energy: -111.490342 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -161.883591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.883591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.883591 (E_RNA) where: Base-Base interactions energy: -35.946 where: short stacking energy: -26.650 Base-Backbone interact. energy: -0.295 local terms energy: -125.642427 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: 5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -530.226866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.226866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.226866 (E_RNA) where: Base-Base interactions energy: -329.959 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.103 local terms energy: -200.932999 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -509.907663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.907663 (E_RNA) where: Base-Base interactions energy: -319.108 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.381 local terms energy: -190.632374 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -415.267593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.267593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.267593 (E_RNA) where: Base-Base interactions energy: -240.552 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.441 local terms energy: -174.274082 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -20.776 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -297.197165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.197165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.197165 (E_RNA) where: Base-Base interactions energy: -138.749 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.322 local terms energy: -158.126042 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -261.038865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.038865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.038865 (E_RNA) where: Base-Base interactions energy: -112.627 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.279 local terms energy: -148.132810 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -203.101450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.101450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.101450 (E_RNA) where: Base-Base interactions energy: -59.569 where: short stacking energy: -56.357 Base-Backbone interact. energy: 0.774 local terms energy: -146.501323 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.647 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: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -173.259564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.259564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.259564 (E_RNA) where: Base-Base interactions energy: -57.753 where: short stacking energy: -42.792 Base-Backbone interact. energy: 0.864 local terms energy: -116.370487 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: 7.464 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -181.178118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.178118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.178118 (E_RNA) where: Base-Base interactions energy: -46.300 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.773 local terms energy: -134.104994 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -178.880269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.880269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.880269 (E_RNA) where: Base-Base interactions energy: -62.822 where: short stacking energy: -47.905 Base-Backbone interact. energy: -0.231 local terms energy: -115.826964 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -159.041995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.041995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.041995 (E_RNA) where: Base-Base interactions energy: -43.774 where: short stacking energy: -33.432 Base-Backbone interact. energy: -1.503 local terms energy: -113.765103 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: 9.344 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -534.192501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.192501 (E_RNA) where: Base-Base interactions energy: -347.877 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.389 local terms energy: -185.925819 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -37.473 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -499.952190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.952190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952190 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.800 local terms energy: -180.623184 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -413.711553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.711553 (E_RNA) where: Base-Base interactions energy: -239.124 where: short stacking energy: -116.369 Base-Backbone interact. energy: -0.128 local terms energy: -174.460016 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -299.268718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.268718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.268718 (E_RNA) where: Base-Base interactions energy: -147.957 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.115 local terms energy: -151.466325 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -274.760921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.760921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.760921 (E_RNA) where: Base-Base interactions energy: -112.749 where: short stacking energy: -81.353 Base-Backbone interact. energy: -0.336 local terms energy: -161.675932 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -194.974670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.974670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974670 (E_RNA) where: Base-Base interactions energy: -63.855 where: short stacking energy: -61.410 Base-Backbone interact. energy: -0.305 local terms energy: -134.050222 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -188.140221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.140221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140221 (E_RNA) where: Base-Base interactions energy: -65.466 where: short stacking energy: -43.946 Base-Backbone interact. energy: 0.882 local terms energy: -123.556285 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.877 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -172.391483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.391483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.391483 (E_RNA) where: Base-Base interactions energy: -53.924 where: short stacking energy: -47.528 Base-Backbone interact. energy: -0.594 local terms energy: -117.873342 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -158.463365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.463365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.463365 (E_RNA) where: Base-Base interactions energy: -43.726 where: short stacking energy: -25.870 Base-Backbone interact. energy: -0.968 local terms energy: -113.769289 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -146.871948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.871948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.871948 (E_RNA) where: Base-Base interactions energy: -44.172 where: short stacking energy: -41.185 Base-Backbone interact. energy: 3.932 local terms energy: -107.418446 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: 5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -538.760179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.760179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.760179 (E_RNA) where: Base-Base interactions energy: -349.352 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.481 local terms energy: -188.926777 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -43.141 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -504.960056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.960056 (E_RNA) where: Base-Base interactions energy: -313.015 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.365 local terms energy: -191.579884 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -34.065 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -387.656723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.656723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.656723 (E_RNA) where: Base-Base interactions energy: -225.536 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.964 local terms energy: -161.804374 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -306.055167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.055167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.055167 (E_RNA) where: Base-Base interactions energy: -155.928 where: short stacking energy: -94.780 Base-Backbone interact. energy: -0.729 local terms energy: -151.269803 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -202.194543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.194543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.194543 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -52.576 Base-Backbone interact. energy: 3.225 local terms energy: -152.683497 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -277.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838712 (E_RNA) where: Base-Base interactions energy: -125.660 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.737 local terms energy: -151.441648 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -180.230548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.230548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.230548 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -53.524 Base-Backbone interact. energy: -0.119 local terms energy: -122.334674 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -0.709 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -160.333153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.333153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.333153 (E_RNA) where: Base-Base interactions energy: -48.840 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.112 local terms energy: -111.381241 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -166.493482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.493482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.493482 (E_RNA) where: Base-Base interactions energy: -50.257 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.522 local terms energy: -117.960822 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -149.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.334735 (E_RNA) where: Base-Base interactions energy: -40.036 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.555 local terms energy: -109.271784 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -543.496692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496692 (E_RNA) where: Base-Base interactions energy: -337.405 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.555 local terms energy: -205.537278 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -484.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.883263 (E_RNA) where: Base-Base interactions energy: -299.158 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.489 local terms energy: -185.236555 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -390.086809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.086809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.086809 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.690 local terms energy: -174.640537 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -291.149543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.149543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.149543 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -80.268 Base-Backbone interact. energy: -0.231 local terms energy: -148.613647 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -7.600 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: 221 Temperature: 1.100000 Total energy: -203.842552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.842552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.842552 (E_RNA) where: Base-Base interactions energy: -55.916 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.552 local terms energy: -147.652332 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: 4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -259.798608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.798608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.798608 (E_RNA) where: Base-Base interactions energy: -113.061 where: short stacking energy: -64.982 Base-Backbone interact. energy: 0.172 local terms energy: -146.908782 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -181.132616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.132616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.132616 (E_RNA) where: Base-Base interactions energy: -57.432 where: short stacking energy: -51.931 Base-Backbone interact. energy: 0.985 local terms energy: -126.200702 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -169.192524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.192524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.192524 (E_RNA) where: Base-Base interactions energy: -48.447 where: short stacking energy: -34.653 Base-Backbone interact. energy: 0.491 local terms energy: -121.236867 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: 4.960 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -167.969330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.969330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.969330 (E_RNA) where: Base-Base interactions energy: -52.223 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.377 local terms energy: -115.369809 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: 10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -149.341449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.341449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.341449 (E_RNA) where: Base-Base interactions energy: -47.366 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.773 local terms energy: -101.202413 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -542.993002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993002 (E_RNA) where: Base-Base interactions energy: -336.729 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.337 local terms energy: -205.927269 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -26.405 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: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -479.198311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.198311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.198311 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.277 local terms energy: -185.804343 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -403.677644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.677644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.677644 (E_RNA) where: Base-Base interactions energy: -238.425 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.360 local terms energy: -164.892359 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -319.969291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.969291 (E_RNA) where: Base-Base interactions energy: -148.656 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.565 local terms energy: -170.748488 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -254.302413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.302413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.302413 (E_RNA) where: Base-Base interactions energy: -114.022 where: short stacking energy: -64.014 Base-Backbone interact. energy: 0.958 local terms energy: -141.238680 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -188.363587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.363587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.363587 (E_RNA) where: Base-Base interactions energy: -64.791 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.702 local terms energy: -124.043712 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -186.237740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.237740 (E_RNA) where: Base-Base interactions energy: -53.859 where: short stacking energy: -37.734 Base-Backbone interact. energy: -1.205 local terms energy: -131.173502 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: 6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -188.072238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.072238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.072238 (E_RNA) where: Base-Base interactions energy: -66.127 where: short stacking energy: -57.544 Base-Backbone interact. energy: 0.013 local terms energy: -121.958850 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -162.954529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.954529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.954529 (E_RNA) where: Base-Base interactions energy: -48.930 where: short stacking energy: -46.940 Base-Backbone interact. energy: 2.966 local terms energy: -116.990531 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -146.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.366088 (E_RNA) where: Base-Base interactions energy: -46.025 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.885 local terms energy: -99.456048 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: 4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -541.726370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.726370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726370 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.148 local terms energy: -208.471500 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -499.754542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.754542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754542 (E_RNA) where: Base-Base interactions energy: -314.660 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.030 local terms energy: -185.064804 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -393.091004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.091004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.091004 (E_RNA) where: Base-Base interactions energy: -239.745 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.268 local terms energy: -154.727384 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -323.105419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.105419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.105419 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -109.781 Base-Backbone interact. energy: -0.655 local terms energy: -150.753760 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -14.329 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -264.214943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.214943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.214943 (E_RNA) where: Base-Base interactions energy: -117.181 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.564 local terms energy: -146.470290 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -14.089 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -207.009951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.009951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.009951 (E_RNA) where: Base-Base interactions energy: -80.290 where: short stacking energy: -50.861 Base-Backbone interact. energy: 1.301 local terms energy: -128.445088 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: 7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -179.485204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.485204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.485204 (E_RNA) where: Base-Base interactions energy: -62.659 where: short stacking energy: -41.956 Base-Backbone interact. energy: -1.891 local terms energy: -114.934563 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -14.684 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -170.446648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.446648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.446648 (E_RNA) where: Base-Base interactions energy: -50.268 where: short stacking energy: -47.550 Base-Backbone interact. energy: -0.417 local terms energy: -119.762316 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -160.924303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.924303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.924303 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -34.222 Base-Backbone interact. energy: -1.107 local terms energy: -118.671484 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -152.360889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.360889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.360889 (E_RNA) where: Base-Base interactions energy: -43.677 where: short stacking energy: -32.235 Base-Backbone interact. energy: -0.567 local terms energy: -108.117124 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: 4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -520.615436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615436 (E_RNA) where: Base-Base interactions energy: -335.056 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.444 local terms energy: -185.611356 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -28.737 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: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -483.577962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.577962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.577962 (E_RNA) where: Base-Base interactions energy: -300.744 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.243 local terms energy: -182.590851 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -389.016603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.016603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.016603 (E_RNA) where: Base-Base interactions energy: -223.324 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.305 local terms energy: -165.387413 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -336.662725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.662725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.662725 (E_RNA) where: Base-Base interactions energy: -178.768 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.137 local terms energy: -157.757875 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -282.997037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.997037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.997037 (E_RNA) where: Base-Base interactions energy: -128.232 where: short stacking energy: -90.578 Base-Backbone interact. energy: 1.049 local terms energy: -157.148810 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -197.373754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.373754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.373754 (E_RNA) where: Base-Base interactions energy: -65.679 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.386 local terms energy: -131.308808 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -171.227013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.227013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.227013 (E_RNA) where: Base-Base interactions energy: -54.371 where: short stacking energy: -48.319 Base-Backbone interact. energy: -0.594 local terms energy: -116.933572 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: 9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -182.285573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.285573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.285573 (E_RNA) where: Base-Base interactions energy: -48.586 where: short stacking energy: -46.787 Base-Backbone interact. energy: -0.325 local terms energy: -133.374620 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: 3.092 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -152.921890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.921890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.921890 (E_RNA) where: Base-Base interactions energy: -55.605 where: short stacking energy: -37.525 Base-Backbone interact. energy: -0.889 local terms energy: -98.196822 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: 11.504 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -164.356272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.356272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.356272 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -47.880 Base-Backbone interact. energy: 0.188 local terms energy: -116.663596 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: 9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -525.703149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.703149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.703149 (E_RNA) where: Base-Base interactions energy: -331.091 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.336 local terms energy: -194.276556 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -39.431 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -510.702152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.702152 (E_RNA) where: Base-Base interactions energy: -311.315 where: short stacking energy: -148.286 Base-Backbone interact. energy: -1.674 local terms energy: -197.712955 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -388.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.075626 (E_RNA) where: Base-Base interactions energy: -217.226 where: short stacking energy: -111.710 Base-Backbone interact. energy: 0.322 local terms energy: -171.171636 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -292.196976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.196976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.196976 (E_RNA) where: Base-Base interactions energy: -130.512 where: short stacking energy: -92.232 Base-Backbone interact. energy: 1.206 local terms energy: -164.054693 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -308.547462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.547462 (E_RNA) where: Base-Base interactions energy: -156.636 where: short stacking energy: -91.896 Base-Backbone interact. energy: -0.226 local terms energy: -152.061404 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -200.686337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.686337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.686337 (E_RNA) where: Base-Base interactions energy: -60.932 where: short stacking energy: -56.199 Base-Backbone interact. energy: 2.964 local terms energy: -142.718099 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -187.899573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.899573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.899573 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -68.324 Base-Backbone interact. energy: -0.388 local terms energy: -117.341887 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -165.303373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.303373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.303373 (E_RNA) where: Base-Base interactions energy: -43.534 where: short stacking energy: -37.713 Base-Backbone interact. energy: 0.339 local terms energy: -122.108678 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: 7.882 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -152.053128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.053128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.053128 (E_RNA) where: Base-Base interactions energy: -38.447 where: short stacking energy: -35.185 Base-Backbone interact. energy: -0.833 local terms energy: -112.902423 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: 4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -144.880760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.880760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.880760 (E_RNA) where: Base-Base interactions energy: -32.248 where: short stacking energy: -27.840 Base-Backbone interact. energy: -0.631 local terms energy: -113.092805 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: 5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -515.985323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.985323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.985323 (E_RNA) where: Base-Base interactions energy: -331.348 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.159 local terms energy: -184.891057 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -488.537958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.537958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.537958 (E_RNA) where: Base-Base interactions energy: -304.934 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.007 local terms energy: -183.737631 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -399.753638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.753638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.753638 (E_RNA) where: Base-Base interactions energy: -231.804 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.054 local terms energy: -167.896185 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -279.590410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.590410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.590410 (E_RNA) where: Base-Base interactions energy: -128.061 where: short stacking energy: -83.740 Base-Backbone interact. energy: 0.307 local terms energy: -151.835995 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -223.819049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.819049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.819049 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -50.918 Base-Backbone interact. energy: -0.508 local terms energy: -154.221589 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -245.015683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.015683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.015683 (E_RNA) where: Base-Base interactions energy: -105.972 where: short stacking energy: -56.700 Base-Backbone interact. energy: 0.695 local terms energy: -139.739232 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -180.342840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.342840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.342840 (E_RNA) where: Base-Base interactions energy: -58.791 where: short stacking energy: -37.357 Base-Backbone interact. energy: -0.001 local terms energy: -124.174104 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: 4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -158.071549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.071549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.071549 (E_RNA) where: Base-Base interactions energy: -36.444 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.406 local terms energy: -121.419286 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: 8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -149.057219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.057219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.057219 (E_RNA) where: Base-Base interactions energy: -32.448 where: short stacking energy: -32.483 Base-Backbone interact. energy: -0.281 local terms energy: -116.905086 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: 7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -158.876778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.876778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.876778 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.321 local terms energy: -118.986927 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: 4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -508.600429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.600429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.600429 (E_RNA) where: Base-Base interactions energy: -315.503 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.945 local terms energy: -192.152974 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -489.472294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.472294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.472294 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.016 local terms energy: -192.512571 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -27.122 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -402.839186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.839186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.839186 (E_RNA) where: Base-Base interactions energy: -240.608 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.491 local terms energy: -162.566288 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -270.544347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.544347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.544347 (E_RNA) where: Base-Base interactions energy: -131.680 where: short stacking energy: -87.433 Base-Backbone interact. energy: -0.408 local terms energy: -139.286882 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -210.164604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.164604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.164604 (E_RNA) where: Base-Base interactions energy: -69.939 where: short stacking energy: -64.741 Base-Backbone interact. energy: 1.084 local terms energy: -141.308966 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -248.550791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.550791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.550791 (E_RNA) where: Base-Base interactions energy: -103.835 where: short stacking energy: -73.698 Base-Backbone interact. energy: 0.786 local terms energy: -145.502232 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -182.283604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.283604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.283604 (E_RNA) where: Base-Base interactions energy: -58.164 where: short stacking energy: -49.256 Base-Backbone interact. energy: 0.509 local terms energy: -124.628826 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -161.088047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.088047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.088047 (E_RNA) where: Base-Base interactions energy: -44.737 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.063 local terms energy: -116.957767 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -172.190088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.190088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.190088 (E_RNA) where: Base-Base interactions energy: -49.792 where: short stacking energy: -49.583 Base-Backbone interact. energy: 3.917 local terms energy: -126.724005 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -146.235308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.235308 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -23.997 Base-Backbone interact. energy: -0.175 local terms energy: -115.715750 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: 10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -530.962110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.962110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.962110 (E_RNA) where: Base-Base interactions energy: -330.979 where: short stacking energy: -149.087 Base-Backbone interact. energy: 0.816 local terms energy: -200.799557 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -26.759 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -494.383028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.383028 (E_RNA) where: Base-Base interactions energy: -319.155 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.165 local terms energy: -175.130162 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -415.840329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.840329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840329 (E_RNA) where: Base-Base interactions energy: -239.568 where: short stacking energy: -117.769 Base-Backbone interact. energy: 0.662 local terms energy: -176.934452 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -286.515199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.515199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.515199 (E_RNA) where: Base-Base interactions energy: -131.661 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.112 local terms energy: -155.490348 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -245.806314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.806314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.806314 (E_RNA) where: Base-Base interactions energy: -103.392 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.293 local terms energy: -142.121226 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.553 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: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -195.379721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.379721 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -60.606 Base-Backbone interact. energy: 0.927 local terms energy: -135.849028 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: 3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -175.165637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.165637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.165637 (E_RNA) where: Base-Base interactions energy: -49.355 where: short stacking energy: -44.986 Base-Backbone interact. energy: -0.454 local terms energy: -125.356126 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -172.877677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.877677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.877677 (E_RNA) where: Base-Base interactions energy: -54.861 where: short stacking energy: -53.785 Base-Backbone interact. energy: -0.082 local terms energy: -120.973086 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -155.201266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.201266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.201266 (E_RNA) where: Base-Base interactions energy: -48.216 where: short stacking energy: -38.981 Base-Backbone interact. energy: -0.321 local terms energy: -106.872463 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: 8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -149.234863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.234863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.234863 (E_RNA) where: Base-Base interactions energy: -25.431 where: short stacking energy: -22.905 Base-Backbone interact. energy: -1.115 local terms energy: -122.688879 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: 10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -528.319280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.319280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.319280 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.499 local terms energy: -192.000305 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -513.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.544833 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.788 local terms energy: -189.850418 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -437.069526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.069526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.069526 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.080 local terms energy: -187.389308 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -270.178481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.178481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.178481 (E_RNA) where: Base-Base interactions energy: -125.108 where: short stacking energy: -73.267 Base-Backbone interact. energy: 0.873 local terms energy: -147.383881 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -242.580355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.580355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.580355 (E_RNA) where: Base-Base interactions energy: -106.880 where: short stacking energy: -71.011 Base-Backbone interact. energy: 0.406 local terms energy: -136.106212 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -194.332483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.332483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.332483 (E_RNA) where: Base-Base interactions energy: -65.673 where: short stacking energy: -49.670 Base-Backbone interact. energy: -0.170 local terms energy: -128.489536 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -172.054966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.054966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.054966 (E_RNA) where: Base-Base interactions energy: -39.282 where: short stacking energy: -35.406 Base-Backbone interact. energy: 1.620 local terms energy: -134.392925 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: 0.673 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -166.441721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.441721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.441721 (E_RNA) where: Base-Base interactions energy: -46.090 where: short stacking energy: -33.291 Base-Backbone interact. energy: 0.253 local terms energy: -120.638998 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: 11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -155.803570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.803570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.803570 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.128 local terms energy: -119.171836 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: 11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -145.400910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.400910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.400910 (E_RNA) where: Base-Base interactions energy: -48.277 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.264 local terms energy: -99.133487 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: 12.835 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -528.877661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.877661 (E_RNA) where: Base-Base interactions energy: -320.592 where: short stacking energy: -158.197 Base-Backbone interact. energy: 1.238 local terms energy: -209.523181 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -497.099976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.099976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099976 (E_RNA) where: Base-Base interactions energy: -325.894 where: short stacking energy: -143.773 Base-Backbone interact. energy: 1.758 local terms energy: -172.964698 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -28.687 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -429.067568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.067568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.067568 (E_RNA) where: Base-Base interactions energy: -244.864 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.157 local terms energy: -184.046467 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -268.992592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.992592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.992592 (E_RNA) where: Base-Base interactions energy: -126.224 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.140 local terms energy: -142.628818 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.341 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -274.675159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.675159 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.445 local terms energy: -157.658114 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -203.287827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.287827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.287827 (E_RNA) where: Base-Base interactions energy: -65.175 where: short stacking energy: -53.486 Base-Backbone interact. energy: 0.295 local terms energy: -138.408000 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -176.241409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.241409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.241409 (E_RNA) where: Base-Base interactions energy: -49.071 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.379 local terms energy: -126.791064 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: 5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -185.072311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.072311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.072311 (E_RNA) where: Base-Base interactions energy: -59.662 where: short stacking energy: -50.082 Base-Backbone interact. energy: 0.160 local terms energy: -126.593916 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -152.223016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.223016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.223016 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -27.728 Base-Backbone interact. energy: 0.805 local terms energy: -120.512264 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: 7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -145.885895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.885895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.885895 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -38.014 Base-Backbone interact. energy: 2.537 local terms energy: -107.534293 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -511.512887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512887 (E_RNA) where: Base-Base interactions energy: -323.168 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.143 local terms energy: -188.273378 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -475.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791920 (E_RNA) where: Base-Base interactions energy: -292.718 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.539 local terms energy: -182.535259 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -423.950042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.950042 (E_RNA) where: Base-Base interactions energy: -249.283 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.222 local terms energy: -174.444674 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -301.159046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.159046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.159046 (E_RNA) where: Base-Base interactions energy: -120.901 where: short stacking energy: -82.631 Base-Backbone interact. energy: 1.639 local terms energy: -181.897200 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -260.006290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.006290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.006290 (E_RNA) where: Base-Base interactions energy: -106.573 where: short stacking energy: -67.985 Base-Backbone interact. energy: 0.420 local terms energy: -153.852777 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -193.097399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.097399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.097399 (E_RNA) where: Base-Base interactions energy: -57.778 where: short stacking energy: -57.778 Base-Backbone interact. energy: 0.363 local terms energy: -135.681836 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -178.099235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.099235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.099235 (E_RNA) where: Base-Base interactions energy: -59.987 where: short stacking energy: -55.891 Base-Backbone interact. energy: 1.264 local terms energy: -122.168857 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -188.893132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.893132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.893132 (E_RNA) where: Base-Base interactions energy: -59.440 where: short stacking energy: -55.224 Base-Backbone interact. energy: 0.738 local terms energy: -130.190583 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -143.994536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.994536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.994536 (E_RNA) where: Base-Base interactions energy: -27.780 where: short stacking energy: -23.924 Base-Backbone interact. energy: -0.411 local terms energy: -119.403172 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: 4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -156.498078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.498078 (E_RNA) where: Base-Base interactions energy: -46.029 where: short stacking energy: -38.782 Base-Backbone interact. energy: 0.045 local terms energy: -110.513914 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: 10.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -547.269016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269016 (E_RNA) where: Base-Base interactions energy: -341.411 where: short stacking energy: -159.850 Base-Backbone interact. energy: 0.035 local terms energy: -205.892592 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -488.145349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.145349 (E_RNA) where: Base-Base interactions energy: -298.858 where: short stacking energy: -145.558 Base-Backbone interact. energy: 0.450 local terms energy: -189.738066 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -443.207674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.207674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207674 (E_RNA) where: Base-Base interactions energy: -260.680 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.137 local terms energy: -182.724536 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -272.646471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.646471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.646471 (E_RNA) where: Base-Base interactions energy: -115.938 where: short stacking energy: -71.997 Base-Backbone interact. energy: 1.532 local terms energy: -158.240503 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -253.936519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.936519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.936519 (E_RNA) where: Base-Base interactions energy: -111.780 where: short stacking energy: -62.262 Base-Backbone interact. energy: -0.185 local terms energy: -142.422850 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -200.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.677103 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -72.049 Base-Backbone interact. energy: -0.439 local terms energy: -128.428132 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -171.850679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.850679 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -40.450 Base-Backbone interact. energy: 0.310 local terms energy: -117.326611 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -171.089613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.089613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.089613 (E_RNA) where: Base-Base interactions energy: -52.150 where: short stacking energy: -51.209 Base-Backbone interact. energy: 0.364 local terms energy: -119.303644 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -175.764703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.764703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.764703 (E_RNA) where: Base-Base interactions energy: -52.108 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.476 local terms energy: -123.181247 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: 7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -150.848647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.848647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.848647 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -29.822 Base-Backbone interact. energy: -0.446 local terms energy: -111.863723 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: 10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -530.352905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.352905 (E_RNA) where: Base-Base interactions energy: -330.345 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.124 local terms energy: -199.883940 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -472.869359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.869359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.869359 (E_RNA) where: Base-Base interactions energy: -282.842 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.078 local terms energy: -189.949658 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -27.505 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -406.138890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.138890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.138890 (E_RNA) where: Base-Base interactions energy: -239.377 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.446 local terms energy: -166.357442 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -320.996725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.996725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.996725 (E_RNA) where: Base-Base interactions energy: -152.296 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.323 local terms energy: -168.377811 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -240.238899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.238899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.238899 (E_RNA) where: Base-Base interactions energy: -96.278 where: short stacking energy: -52.992 Base-Backbone interact. energy: -1.121 local terms energy: -143.455136 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -200.150719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.150719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.150719 (E_RNA) where: Base-Base interactions energy: -57.696 where: short stacking energy: -56.413 Base-Backbone interact. energy: 0.607 local terms energy: -143.062060 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -7.708 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: 233 Temperature: 1.200000 Total energy: -193.057084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.057084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.057084 (E_RNA) where: Base-Base interactions energy: -63.777 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.413 local terms energy: -130.507206 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -10.336 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -183.435654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.435654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.435654 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -63.371 Base-Backbone interact. energy: 0.656 local terms energy: -120.593242 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 5.211 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: 233 Temperature: 1.300000 Total energy: -164.811896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.811896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.811896 (E_RNA) where: Base-Base interactions energy: -44.855 where: short stacking energy: -40.753 Base-Backbone interact. energy: -1.804 local terms energy: -119.934730 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: 13.688 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -148.018417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.018417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.018417 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -28.305 Base-Backbone interact. energy: 2.224 local terms energy: -120.662874 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -523.443960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.443960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443960 (E_RNA) where: Base-Base interactions energy: -316.620 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.018 local terms energy: -206.805875 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -481.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.599196 (E_RNA) where: Base-Base interactions energy: -288.035 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.076 local terms energy: -193.488739 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -43.121 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -404.789990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.789990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.789990 (E_RNA) where: Base-Base interactions energy: -245.829 where: short stacking energy: -115.119 Base-Backbone interact. energy: 1.693 local terms energy: -161.138631 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -300.072011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.072011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.072011 (E_RNA) where: Base-Base interactions energy: -151.882 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.624 local terms energy: -148.087685 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -200.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.623459 (E_RNA) where: Base-Base interactions energy: -65.639 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.495 local terms energy: -134.709278 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -172.913173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.913173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.913173 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.391 local terms energy: -126.182134 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: 8.589 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -179.067153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.067153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.067153 (E_RNA) where: Base-Base interactions energy: -60.823 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.475 local terms energy: -119.747963 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -171.551465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.551465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.551465 (E_RNA) where: Base-Base interactions energy: -54.645 where: short stacking energy: -39.578 Base-Backbone interact. energy: 0.500 local terms energy: -117.407029 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -157.744980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.744980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.744980 (E_RNA) where: Base-Base interactions energy: -41.629 where: short stacking energy: -40.065 Base-Backbone interact. energy: 2.858 local terms energy: -118.973669 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -142.294988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.294988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.294988 (E_RNA) where: Base-Base interactions energy: -40.874 where: short stacking energy: -37.952 Base-Backbone interact. energy: -0.385 local terms energy: -101.036138 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: 8.931 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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -516.036689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036689 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -147.589 Base-Backbone interact. energy: 0.020 local terms energy: -191.397741 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -467.558135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558135 (E_RNA) where: Base-Base interactions energy: -279.279 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.408 local terms energy: -187.871248 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -409.192324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.192324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.192324 (E_RNA) where: Base-Base interactions energy: -233.425 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.272 local terms energy: -175.495328 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -318.330543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.330543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.330543 (E_RNA) where: Base-Base interactions energy: -187.246 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.815 local terms energy: -130.270142 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -209.894518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.894518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894518 (E_RNA) where: Base-Base interactions energy: -69.893 where: short stacking energy: -69.893 Base-Backbone interact. energy: 0.092 local terms energy: -140.188715 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -193.932100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.932100 (E_RNA) where: Base-Base interactions energy: -63.966 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.176 local terms energy: -129.790138 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -187.260548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.260548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.260548 (E_RNA) where: Base-Base interactions energy: -61.093 where: short stacking energy: -53.532 Base-Backbone interact. energy: 0.388 local terms energy: -128.005230 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -165.386540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.386540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.386540 (E_RNA) where: Base-Base interactions energy: -49.652 where: short stacking energy: -49.652 Base-Backbone interact. energy: 1.930 local terms energy: -122.002471 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -156.390835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.390835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.390835 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -35.926 Base-Backbone interact. energy: -0.910 local terms energy: -116.242199 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: 7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -152.451801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.451801 (E_RNA) where: Base-Base interactions energy: -32.271 where: short stacking energy: -25.865 Base-Backbone interact. energy: -0.682 local terms energy: -119.746843 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: 13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -495.730190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.730190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.730190 (E_RNA) where: Base-Base interactions energy: -294.300 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.170 local terms energy: -201.260414 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -27.703 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -483.270863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.270863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270863 (E_RNA) where: Base-Base interactions energy: -297.794 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.201 local terms energy: -185.750539 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -447.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.629778 (E_RNA) where: Base-Base interactions energy: -267.652 where: short stacking energy: -137.563 Base-Backbone interact. energy: -0.195 local terms energy: -179.783309 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -24.115 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -284.267196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.267196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.267196 (E_RNA) where: Base-Base interactions energy: -140.113 where: short stacking energy: -67.003 Base-Backbone interact. energy: 0.246 local terms energy: -145.367452 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -205.695474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.695474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.695474 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.252 local terms energy: -133.709269 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -201.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.809873 (E_RNA) where: Base-Base interactions energy: -65.285 where: short stacking energy: -57.637 Base-Backbone interact. energy: -0.258 local terms energy: -136.266861 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -183.762759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.762759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.762759 (E_RNA) where: Base-Base interactions energy: -52.849 where: short stacking energy: -47.796 Base-Backbone interact. energy: -1.414 local terms energy: -130.175497 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: 8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -181.534177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.534177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.534177 (E_RNA) where: Base-Base interactions energy: -50.466 where: short stacking energy: -50.178 Base-Backbone interact. energy: 0.003 local terms energy: -131.070656 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -166.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.793202 (E_RNA) where: Base-Base interactions energy: -42.014 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.907 local terms energy: -123.872361 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -2.371 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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -151.988848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.988848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.988848 (E_RNA) where: Base-Base interactions energy: -41.476 where: short stacking energy: -38.135 Base-Backbone interact. energy: -0.250 local terms energy: -110.262863 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: 13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -484.003686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.003686 (E_RNA) where: Base-Base interactions energy: -306.221 where: short stacking energy: -147.339 Base-Backbone interact. energy: 0.679 local terms energy: -178.461842 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -34.395 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -510.388354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.388354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.388354 (E_RNA) where: Base-Base interactions energy: -327.948 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.622 local terms energy: -181.818813 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -36.366 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: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -412.704989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.704989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.704989 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.665 local terms energy: -165.956647 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -270.684271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684271 (E_RNA) where: Base-Base interactions energy: -119.734 where: short stacking energy: -72.090 Base-Backbone interact. energy: 0.809 local terms energy: -151.759892 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -218.511554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.511554 (E_RNA) where: Base-Base interactions energy: -74.349 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.560 local terms energy: -143.601997 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -203.216821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.216821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.216821 (E_RNA) where: Base-Base interactions energy: -78.438 where: short stacking energy: -64.776 Base-Backbone interact. energy: 1.892 local terms energy: -127.073794 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -180.719113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.719113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.719113 (E_RNA) where: Base-Base interactions energy: -59.047 where: short stacking energy: -55.129 Base-Backbone interact. energy: 0.073 local terms energy: -121.745409 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -173.926327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.926327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.926327 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -43.779 Base-Backbone interact. energy: -0.265 local terms energy: -128.671276 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: 3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -167.246818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.246818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.246818 (E_RNA) where: Base-Base interactions energy: -51.507 where: short stacking energy: -43.380 Base-Backbone interact. energy: -0.352 local terms energy: -115.387543 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: 4.667 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: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -147.339898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.339898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.339898 (E_RNA) where: Base-Base interactions energy: -43.991 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.013 local terms energy: -103.367457 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: 7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -504.274425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.274425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274425 (E_RNA) where: Base-Base interactions energy: -330.392 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.472 local terms energy: -173.410613 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -29.611 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -473.020667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.020667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.020667 (E_RNA) where: Base-Base interactions energy: -288.466 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.680 local terms energy: -183.874763 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -406.173825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.173825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.173825 (E_RNA) where: Base-Base interactions energy: -241.594 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.414 local terms energy: -165.323647 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -275.086554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.086554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.086554 (E_RNA) where: Base-Base interactions energy: -118.568 where: short stacking energy: -82.007 Base-Backbone interact. energy: 0.292 local terms energy: -156.925346 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -204.034984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.034984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.034984 (E_RNA) where: Base-Base interactions energy: -56.549 where: short stacking energy: -54.040 Base-Backbone interact. energy: -0.170 local terms energy: -147.316466 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -186.705793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.705793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.705793 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -51.438 Base-Backbone interact. energy: 1.497 local terms energy: -127.649559 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: 6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -181.296765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.296765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.296765 (E_RNA) where: Base-Base interactions energy: -58.431 where: short stacking energy: -52.958 Base-Backbone interact. energy: 1.460 local terms energy: -124.325140 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -171.190376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.190376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.190376 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -43.460 Base-Backbone interact. energy: -0.100 local terms energy: -127.630713 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: 7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -161.712163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.712163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.712163 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.501 local terms energy: -125.944092 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: 5.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -171.054445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.054445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.054445 (E_RNA) where: Base-Base interactions energy: -45.411 where: short stacking energy: -44.507 Base-Backbone interact. energy: 0.240 local terms energy: -125.883413 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -502.592145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.592145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.592145 (E_RNA) where: Base-Base interactions energy: -314.126 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.185 local terms energy: -188.281607 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -477.006415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006415 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.188 local terms energy: -194.235338 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -401.366849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.366849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.366849 (E_RNA) where: Base-Base interactions energy: -231.642 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.596 local terms energy: -169.128335 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -258.002504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002504 (E_RNA) where: Base-Base interactions energy: -105.312 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.745 local terms energy: -152.215791 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -223.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.274219 (E_RNA) where: Base-Base interactions energy: -72.217 where: short stacking energy: -60.129 Base-Backbone interact. energy: -1.427 local terms energy: -149.636173 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -202.822104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.822104 (E_RNA) where: Base-Base interactions energy: -62.163 where: short stacking energy: -56.920 Base-Backbone interact. energy: 0.055 local terms energy: -140.713813 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -179.675215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.675215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.675215 (E_RNA) where: Base-Base interactions energy: -43.003 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.680 local terms energy: -135.993081 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -175.081246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.081246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.081246 (E_RNA) where: Base-Base interactions energy: -51.970 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.466 local terms energy: -122.644730 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -162.399049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.399049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.399049 (E_RNA) where: Base-Base interactions energy: -53.840 where: short stacking energy: -50.392 Base-Backbone interact. energy: 0.059 local terms energy: -108.618716 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -149.455557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.455557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.455557 (E_RNA) where: Base-Base interactions energy: -35.917 where: short stacking energy: -27.739 Base-Backbone interact. energy: 2.678 local terms energy: -116.216739 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: 5.636 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -497.752061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.752061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.752061 (E_RNA) where: Base-Base interactions energy: -307.740 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.043 local terms energy: -189.968715 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -494.729501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.729501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.729501 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.153 local terms energy: -189.817689 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -407.741460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.741460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.741460 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.346 local terms energy: -165.110214 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -261.512774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.512774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.512774 (E_RNA) where: Base-Base interactions energy: -96.045 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.146 local terms energy: -165.321338 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -209.672886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.672886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.672886 (E_RNA) where: Base-Base interactions energy: -73.667 where: short stacking energy: -62.801 Base-Backbone interact. energy: -0.578 local terms energy: -135.532722 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -191.621547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.621547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.621547 (E_RNA) where: Base-Base interactions energy: -56.606 where: short stacking energy: -56.606 Base-Backbone interact. energy: 0.027 local terms energy: -135.042746 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: 2.651 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -186.969919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.969919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.969919 (E_RNA) where: Base-Base interactions energy: -51.146 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.329 local terms energy: -135.494726 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.436 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: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -166.240095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.240095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.240095 (E_RNA) where: Base-Base interactions energy: -45.787 where: short stacking energy: -36.136 Base-Backbone interact. energy: 0.168 local terms energy: -120.620210 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: 3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -166.044370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.044370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.044370 (E_RNA) where: Base-Base interactions energy: -45.005 where: short stacking energy: -39.297 Base-Backbone interact. energy: 1.665 local terms energy: -122.775791 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: 9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -147.505058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.505058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.505058 (E_RNA) where: Base-Base interactions energy: -45.714 where: short stacking energy: -36.579 Base-Backbone interact. energy: -0.710 local terms energy: -104.604318 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: 8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -489.232625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232625 (E_RNA) where: Base-Base interactions energy: -286.428 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.214 local terms energy: -202.590354 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -44.058 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: 241 Temperature: 0.950000 Total energy: -488.935524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.935524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.935524 (E_RNA) where: Base-Base interactions energy: -316.274 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.237 local terms energy: -172.424032 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -33.423 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: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -413.765255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.765255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765255 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.048 local terms energy: -175.997627 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -270.048108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.048108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.048108 (E_RNA) where: Base-Base interactions energy: -122.947 where: short stacking energy: -89.546 Base-Backbone interact. energy: 0.052 local terms energy: -147.246883 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -205.658097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658097 (E_RNA) where: Base-Base interactions energy: -74.451 where: short stacking energy: -64.634 Base-Backbone interact. energy: 1.382 local terms energy: -132.589485 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -201.268314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.268314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.268314 (E_RNA) where: Base-Base interactions energy: -62.517 where: short stacking energy: -58.545 Base-Backbone interact. energy: 0.689 local terms energy: -139.440291 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -180.647095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.647095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.647095 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -33.994 Base-Backbone interact. energy: 1.107 local terms energy: -133.686580 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: 5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -192.105195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.105195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.105195 (E_RNA) where: Base-Base interactions energy: -66.602 where: short stacking energy: -49.274 Base-Backbone interact. energy: -0.502 local terms energy: -125.001469 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -168.635604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.635604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.635604 (E_RNA) where: Base-Base interactions energy: -52.045 where: short stacking energy: -30.600 Base-Backbone interact. energy: 2.051 local terms energy: -118.817846 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: 6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -161.287675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.287675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.287675 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -40.879 Base-Backbone interact. energy: -0.640 local terms energy: -119.005127 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: 11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -509.138270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.138270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.138270 (E_RNA) where: Base-Base interactions energy: -300.414 where: short stacking energy: -151.669 Base-Backbone interact. energy: 1.344 local terms energy: -210.068296 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -37.451 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: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -485.998465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.998465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.998465 (E_RNA) where: Base-Base interactions energy: -299.371 where: short stacking energy: -145.415 Base-Backbone interact. energy: 0.618 local terms energy: -187.246000 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.732 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: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -430.629975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.629975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.629975 (E_RNA) where: Base-Base interactions energy: -240.609 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.578 local terms energy: -191.598733 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -25.742 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -263.939210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.939210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.939210 (E_RNA) where: Base-Base interactions energy: -126.710 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.162 local terms energy: -139.004787 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -226.157796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.157796 (E_RNA) where: Base-Base interactions energy: -84.918 where: short stacking energy: -68.944 Base-Backbone interact. energy: 1.567 local terms energy: -142.807452 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -188.634832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.634832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.634832 (E_RNA) where: Base-Base interactions energy: -55.325 where: short stacking energy: -51.566 Base-Backbone interact. energy: 4.020 local terms energy: -137.854160 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -179.656846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.656846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.656846 (E_RNA) where: Base-Base interactions energy: -63.676 where: short stacking energy: -45.004 Base-Backbone interact. energy: -1.137 local terms energy: -115.078653 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: 8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -163.006918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.006918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.006918 (E_RNA) where: Base-Base interactions energy: -50.805 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.787 local terms energy: -111.414534 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -163.593274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.593274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.593274 (E_RNA) where: Base-Base interactions energy: -55.304 where: short stacking energy: -50.305 Base-Backbone interact. energy: -0.473 local terms energy: -107.816353 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: 8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -155.286070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.286070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.286070 (E_RNA) where: Base-Base interactions energy: -46.904 where: short stacking energy: -44.101 Base-Backbone interact. energy: -0.358 local terms energy: -109.499954 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -497.540284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.540284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.540284 (E_RNA) where: Base-Base interactions energy: -303.309 where: short stacking energy: -150.231 Base-Backbone interact. energy: 0.258 local terms energy: -194.813860 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -460.644628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.644628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.644628 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.171 local terms energy: -189.413946 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -424.910489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.910489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.910489 (E_RNA) where: Base-Base interactions energy: -261.205 where: short stacking energy: -121.528 Base-Backbone interact. energy: 2.619 local terms energy: -167.214986 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -282.707649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.707649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.707649 (E_RNA) where: Base-Base interactions energy: -119.523 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.281 local terms energy: -162.903982 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -7.123 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -208.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.228241 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.809 local terms energy: -141.738086 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: 3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -220.950308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.950308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.950308 (E_RNA) where: Base-Base interactions energy: -79.624 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.285 local terms energy: -141.041392 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -192.941577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.941577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.941577 (E_RNA) where: Base-Base interactions energy: -56.409 where: short stacking energy: -52.304 Base-Backbone interact. energy: 0.441 local terms energy: -136.973551 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -172.414637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.414637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.414637 (E_RNA) where: Base-Base interactions energy: -57.215 where: short stacking energy: -46.753 Base-Backbone interact. energy: 1.006 local terms energy: -116.205000 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: 6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -151.321468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.321468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.321468 (E_RNA) where: Base-Base interactions energy: -43.613 where: short stacking energy: -39.947 Base-Backbone interact. energy: -0.864 local terms energy: -114.635550 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: 8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -152.411662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.411662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.411662 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -32.041 Base-Backbone interact. energy: 1.202 local terms energy: -115.286489 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: 5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -483.370748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.370748 (E_RNA) where: Base-Base interactions energy: -291.496 where: short stacking energy: -140.286 Base-Backbone interact. energy: -1.175 local terms energy: -190.699711 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -35.728 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -469.934896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.934896 (E_RNA) where: Base-Base interactions energy: -285.612 where: short stacking energy: -143.385 Base-Backbone interact. energy: 0.024 local terms energy: -184.837564 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -433.542762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.542762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.542762 (E_RNA) where: Base-Base interactions energy: -258.788 where: short stacking energy: -128.278 Base-Backbone interact. energy: 0.061 local terms energy: -174.815542 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -286.178556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.178556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.178556 (E_RNA) where: Base-Base interactions energy: -147.894 where: short stacking energy: -94.579 Base-Backbone interact. energy: 2.682 local terms energy: -141.796500 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -225.924653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.924653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.924653 (E_RNA) where: Base-Base interactions energy: -71.643 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.414 local terms energy: -157.252398 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -207.033158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.033158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.033158 (E_RNA) where: Base-Base interactions energy: -51.928 where: short stacking energy: -43.015 Base-Backbone interact. energy: -0.265 local terms energy: -154.839985 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -188.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.878418 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.204 local terms energy: -127.333706 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: 4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -178.297893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.297893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.297893 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -34.173 Base-Backbone interact. energy: 0.067 local terms energy: -123.348157 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: 8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -149.829850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.829850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.829850 (E_RNA) where: Base-Base interactions energy: -29.224 where: short stacking energy: -24.074 Base-Backbone interact. energy: -1.520 local terms energy: -119.566896 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: 11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -141.191738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.191738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.191738 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -38.493 Base-Backbone interact. energy: 0.253 local terms energy: -102.952354 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: 9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -494.435408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.435408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.435408 (E_RNA) where: Base-Base interactions energy: -308.774 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.165 local terms energy: -185.496468 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -456.672861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.672861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.672861 (E_RNA) where: Base-Base interactions energy: -278.007 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.921 local terms energy: -177.744750 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -480.291694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.291694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.291694 (E_RNA) where: Base-Base interactions energy: -286.044 where: short stacking energy: -141.698 Base-Backbone interact. energy: 0.116 local terms energy: -194.362722 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -298.773145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.773145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.773145 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.350 local terms energy: -156.763664 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -216.579689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.579689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.579689 (E_RNA) where: Base-Base interactions energy: -75.105 where: short stacking energy: -59.585 Base-Backbone interact. energy: 0.127 local terms energy: -141.601598 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -195.660319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.660319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.660319 (E_RNA) where: Base-Base interactions energy: -64.072 where: short stacking energy: -55.488 Base-Backbone interact. energy: 0.349 local terms energy: -131.947025 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -178.879892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.879892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.879892 (E_RNA) where: Base-Base interactions energy: -42.848 where: short stacking energy: -41.767 Base-Backbone interact. energy: 0.526 local terms energy: -136.558227 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -164.868869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.868869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.868869 (E_RNA) where: Base-Base interactions energy: -48.063 where: short stacking energy: -46.078 Base-Backbone interact. energy: 0.983 local terms energy: -117.788198 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: 5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -152.552668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.552668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.552668 (E_RNA) where: Base-Base interactions energy: -35.701 where: short stacking energy: -28.008 Base-Backbone interact. energy: 2.071 local terms energy: -118.922106 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: 4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -158.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.743038 (E_RNA) where: Base-Base interactions energy: -70.096 where: short stacking energy: -40.027 Base-Backbone interact. energy: -1.091 local terms energy: -87.555947 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: 9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -462.223609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.223609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.223609 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.248 local terms energy: -184.566488 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -466.473397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.473397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473397 (E_RNA) where: Base-Base interactions energy: -276.509 where: short stacking energy: -136.366 Base-Backbone interact. energy: 0.750 local terms energy: -192.814842 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -30.825 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: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -452.349050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349050 (E_RNA) where: Base-Base interactions energy: -269.586 where: short stacking energy: -128.279 Base-Backbone interact. energy: -0.138 local terms energy: -182.624239 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -275.149130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.149130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.149130 (E_RNA) where: Base-Base interactions energy: -132.332 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.020 local terms energy: -143.748730 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -208.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.471920 (E_RNA) where: Base-Base interactions energy: -75.817 where: short stacking energy: -54.708 Base-Backbone interact. energy: -0.244 local terms energy: -132.410382 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -202.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.522837 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.508 local terms energy: -136.014237 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: 3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -174.776700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.776700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.776700 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.671 local terms energy: -133.696988 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: 4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -181.844906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.844906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.844906 (E_RNA) where: Base-Base interactions energy: -53.091 where: short stacking energy: -50.125 Base-Backbone interact. energy: 3.661 local terms energy: -132.414726 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -3.533 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -151.029342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.029342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.029342 (E_RNA) where: Base-Base interactions energy: -34.477 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.124 local terms energy: -117.457273 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -140.543760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.543760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.543760 (E_RNA) where: Base-Base interactions energy: -31.434 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.221 local terms energy: -109.426647 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: 8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -461.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.556037 (E_RNA) where: Base-Base interactions energy: -276.656 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.147 local terms energy: -184.848591 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -477.997797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.997797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.997797 (E_RNA) where: Base-Base interactions energy: -300.679 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.063 local terms energy: -177.255464 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -32.357 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: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -434.118562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.118562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.118562 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -114.280 Base-Backbone interact. energy: 2.257 local terms energy: -172.086690 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -264.086364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.086364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.086364 (E_RNA) where: Base-Base interactions energy: -125.259 where: short stacking energy: -79.108 Base-Backbone interact. energy: 4.082 local terms energy: -142.909916 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -226.736440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.736440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.736440 (E_RNA) where: Base-Base interactions energy: -71.765 where: short stacking energy: -64.587 Base-Backbone interact. energy: -0.318 local terms energy: -154.652628 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -8.394 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -200.821228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821228 (E_RNA) where: Base-Base interactions energy: -58.941 where: short stacking energy: -47.021 Base-Backbone interact. energy: -0.373 local terms energy: -143.527596 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -178.704357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.704357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.704357 (E_RNA) where: Base-Base interactions energy: -48.809 where: short stacking energy: -43.187 Base-Backbone interact. energy: -0.321 local terms energy: -130.666551 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -167.497838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.497838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.497838 (E_RNA) where: Base-Base interactions energy: -46.750 where: short stacking energy: -46.750 Base-Backbone interact. energy: -0.136 local terms energy: -122.656252 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -158.580821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.580821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.580821 (E_RNA) where: Base-Base interactions energy: -36.711 where: short stacking energy: -34.819 Base-Backbone interact. energy: 0.737 local terms energy: -122.607421 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: 5.774 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -146.670915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.670915 (E_RNA) where: Base-Base interactions energy: -44.146 where: short stacking energy: -44.146 Base-Backbone interact. energy: -0.397 local terms energy: -102.128397 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: 10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -473.537390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.537390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.537390 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.767 local terms energy: -178.869370 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -485.832603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.832603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.832603 (E_RNA) where: Base-Base interactions energy: -289.328 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.116 local terms energy: -196.388626 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -445.426146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.426146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.426146 (E_RNA) where: Base-Base interactions energy: -248.752 where: short stacking energy: -125.041 Base-Backbone interact. energy: -0.508 local terms energy: -196.166521 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -28.408 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -261.665406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.665406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.665406 (E_RNA) where: Base-Base interactions energy: -108.073 where: short stacking energy: -63.330 Base-Backbone interact. energy: -0.563 local terms energy: -153.029631 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.390 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: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -215.824363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.824363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.824363 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -64.324 Base-Backbone interact. energy: -1.211 local terms energy: -150.233567 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -188.951827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.951827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.951827 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.154 local terms energy: -138.320752 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -175.965209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.965209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.965209 (E_RNA) where: Base-Base interactions energy: -42.642 where: short stacking energy: -42.233 Base-Backbone interact. energy: -3.901 local terms energy: -129.422098 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: 7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -166.224717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.224717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.224717 (E_RNA) where: Base-Base interactions energy: -42.113 where: short stacking energy: -39.024 Base-Backbone interact. energy: -1.480 local terms energy: -122.776334 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: 4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -158.958325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.958325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.958325 (E_RNA) where: Base-Base interactions energy: -51.224 where: short stacking energy: -40.164 Base-Backbone interact. energy: 0.995 local terms energy: -108.729556 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 9.880 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -143.144319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.144319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.144319 (E_RNA) where: Base-Base interactions energy: -31.050 where: short stacking energy: -31.025 Base-Backbone interact. energy: 2.490 local terms energy: -114.584580 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -485.551278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.551278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.551278 (E_RNA) where: Base-Base interactions energy: -308.929 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.332 local terms energy: -176.289857 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -32.506 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -467.769495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769495 (E_RNA) where: Base-Base interactions energy: -282.730 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.334 local terms energy: -184.705455 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -35.811 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -409.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.976294 (E_RNA) where: Base-Base interactions energy: -243.501 where: short stacking energy: -119.243 Base-Backbone interact. energy: -0.432 local terms energy: -167.305784 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -271.761445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.761445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.761445 (E_RNA) where: Base-Base interactions energy: -122.664 where: short stacking energy: -72.066 Base-Backbone interact. energy: -1.231 local terms energy: -150.155247 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -220.501968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.501968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.501968 (E_RNA) where: Base-Base interactions energy: -75.257 where: short stacking energy: -68.207 Base-Backbone interact. energy: -0.755 local terms energy: -144.767262 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -185.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.305142 (E_RNA) where: Base-Base interactions energy: -57.336 where: short stacking energy: -53.164 Base-Backbone interact. energy: -0.711 local terms energy: -127.258238 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.550 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -195.316368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.316368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.316368 (E_RNA) where: Base-Base interactions energy: -55.460 where: short stacking energy: -55.460 Base-Backbone interact. energy: -0.392 local terms energy: -141.157720 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -6.807 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -174.961514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.961514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.961514 (E_RNA) where: Base-Base interactions energy: -58.529 where: short stacking energy: -54.189 Base-Backbone interact. energy: -0.407 local terms energy: -116.025598 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: 3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -164.326738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.326738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.326738 (E_RNA) where: Base-Base interactions energy: -39.164 where: short stacking energy: -38.328 Base-Backbone interact. energy: -0.979 local terms energy: -124.315236 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: 3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -142.177970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.177970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.177970 (E_RNA) where: Base-Base interactions energy: -29.437 where: short stacking energy: -29.354 Base-Backbone interact. energy: 0.577 local terms energy: -113.958505 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: 5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -494.315800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.315800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.315800 (E_RNA) where: Base-Base interactions energy: -293.807 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.151 local terms energy: -200.357582 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -469.263791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.263791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263791 (E_RNA) where: Base-Base interactions energy: -280.700 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.233 local terms energy: -189.881019 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -422.486730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.486730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.486730 (E_RNA) where: Base-Base interactions energy: -254.830 where: short stacking energy: -127.258 Base-Backbone interact. energy: -1.110 local terms energy: -166.546982 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -20.459 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: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -263.457917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.457917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.457917 (E_RNA) where: Base-Base interactions energy: -119.189 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.513 local terms energy: -143.755732 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -209.114064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.114064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.114064 (E_RNA) where: Base-Base interactions energy: -78.989 where: short stacking energy: -62.753 Base-Backbone interact. energy: -0.474 local terms energy: -129.651215 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -2.334 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -199.183167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.183167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.183167 (E_RNA) where: Base-Base interactions energy: -61.168 where: short stacking energy: -53.771 Base-Backbone interact. energy: 1.512 local terms energy: -139.631285 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -182.503750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.503750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.503750 (E_RNA) where: Base-Base interactions energy: -56.171 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.090 local terms energy: -126.710562 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: 6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -173.182169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.182169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.182169 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.622 local terms energy: -126.443096 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: 3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -154.790356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.790356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.790356 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -40.736 Base-Backbone interact. energy: 1.333 local terms energy: -117.590791 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -150.772194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.772194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.772194 (E_RNA) where: Base-Base interactions energy: -33.650 where: short stacking energy: -33.650 Base-Backbone interact. energy: -1.996 local terms energy: -115.126665 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: 8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -494.679577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679577 (E_RNA) where: Base-Base interactions energy: -310.415 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.548 local terms energy: -183.778168 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -26.578 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: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -473.462882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.462882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462882 (E_RNA) where: Base-Base interactions energy: -301.763 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.040 local terms energy: -173.177574 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -434.432284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.432284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.432284 (E_RNA) where: Base-Base interactions energy: -253.263 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.407 local terms energy: -181.125889 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -228.414710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.414710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.414710 (E_RNA) where: Base-Base interactions energy: -75.780 where: short stacking energy: -70.742 Base-Backbone interact. energy: -0.528 local terms energy: -152.106876 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -10.471 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -272.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.165408 (E_RNA) where: Base-Base interactions energy: -122.400 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.701 local terms energy: -149.064784 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -204.283314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.283314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.283314 (E_RNA) where: Base-Base interactions energy: -77.370 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.540 local terms energy: -127.347862 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -188.348135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.348135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.348135 (E_RNA) where: Base-Base interactions energy: -55.077 where: short stacking energy: -54.932 Base-Backbone interact. energy: 0.467 local terms energy: -135.273219 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: 3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -184.428762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.428762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.428762 (E_RNA) where: Base-Base interactions energy: -69.329 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.635 local terms energy: -114.688326 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -160.705454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.705454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.705454 (E_RNA) where: Base-Base interactions energy: -49.734 where: short stacking energy: -34.787 Base-Backbone interact. energy: -0.405 local terms energy: -111.964500 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -151.552246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.552246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.552246 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -31.830 Base-Backbone interact. energy: -0.004 local terms energy: -111.841649 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: 8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -459.598601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.598601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.598601 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.222 local terms energy: -191.116613 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -477.181254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.181254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.181254 (E_RNA) where: Base-Base interactions energy: -284.229 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.097 local terms energy: -193.116086 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -28.344 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: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -421.503666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.503666 (E_RNA) where: Base-Base interactions energy: -261.995 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.136 local terms energy: -159.372789 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -23.492 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -245.634414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.634414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.634414 (E_RNA) where: Base-Base interactions energy: -83.213 where: short stacking energy: -81.440 Base-Backbone interact. energy: -0.292 local terms energy: -162.129810 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -263.353919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.353919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.353919 (E_RNA) where: Base-Base interactions energy: -116.306 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.099 local terms energy: -146.949501 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -205.268226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.268226 (E_RNA) where: Base-Base interactions energy: -68.923 where: short stacking energy: -67.413 Base-Backbone interact. energy: -0.579 local terms energy: -135.766785 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -186.771665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.771665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.771665 (E_RNA) where: Base-Base interactions energy: -73.010 where: short stacking energy: -57.604 Base-Backbone interact. energy: 0.893 local terms energy: -114.847822 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -174.125947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.125947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.125947 (E_RNA) where: Base-Base interactions energy: -55.765 where: short stacking energy: -49.359 Base-Backbone interact. energy: 0.296 local terms energy: -118.656697 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -153.819450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.819450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.819450 (E_RNA) where: Base-Base interactions energy: -32.318 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.229 local terms energy: -121.483934 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: 15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -146.712605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.712605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.712605 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -25.219 Base-Backbone interact. energy: -1.021 local terms energy: -110.510673 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: 10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -458.947381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.947381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.947381 (E_RNA) where: Base-Base interactions energy: -269.715 where: short stacking energy: -127.511 Base-Backbone interact. energy: -0.095 local terms energy: -189.136703 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -31.013 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -472.685618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.685618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.685618 (E_RNA) where: Base-Base interactions energy: -278.610 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.025 local terms energy: -194.050636 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -447.292311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.292311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.292311 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -125.721 Base-Backbone interact. energy: 0.451 local terms energy: -175.937238 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -292.819289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.819289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819289 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.053 local terms energy: -154.922292 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -207.781238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.781238 (E_RNA) where: Base-Base interactions energy: -63.956 where: short stacking energy: -58.758 Base-Backbone interact. energy: -0.410 local terms energy: -144.211357 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -192.392245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.392245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.392245 (E_RNA) where: Base-Base interactions energy: -76.912 where: short stacking energy: -70.001 Base-Backbone interact. energy: -0.123 local terms energy: -117.245562 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -172.564473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.564473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.564473 (E_RNA) where: Base-Base interactions energy: -45.651 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.469 local terms energy: -126.445220 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -183.155774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.155774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.155774 (E_RNA) where: Base-Base interactions energy: -62.241 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.190 local terms energy: -123.076923 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -16.453 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: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -161.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.376068 (E_RNA) where: Base-Base interactions energy: -48.805 where: short stacking energy: -47.828 Base-Backbone interact. energy: -0.536 local terms energy: -112.035474 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -145.046087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.046087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.046087 (E_RNA) where: Base-Base interactions energy: -38.987 where: short stacking energy: -34.412 Base-Backbone interact. energy: 0.489 local terms energy: -108.444706 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: 6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -472.832322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.832322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.832322 (E_RNA) where: Base-Base interactions energy: -292.304 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.254 local terms energy: -180.274923 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -475.418175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.418175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.418175 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -123.594 Base-Backbone interact. energy: -0.182 local terms energy: -192.719980 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -436.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.003745 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -117.429 Base-Backbone interact. energy: -1.955 local terms energy: -178.481937 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -271.699025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.699025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.699025 (E_RNA) where: Base-Base interactions energy: -124.799 where: short stacking energy: -88.894 Base-Backbone interact. energy: -0.169 local terms energy: -146.849947 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -220.560943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.560943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.560943 (E_RNA) where: Base-Base interactions energy: -75.837 where: short stacking energy: -60.932 Base-Backbone interact. energy: 0.830 local terms energy: -145.751611 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -204.014142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.014142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.014142 (E_RNA) where: Base-Base interactions energy: -67.082 where: short stacking energy: -54.680 Base-Backbone interact. energy: 0.016 local terms energy: -137.731782 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -175.814764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.814764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.814764 (E_RNA) where: Base-Base interactions energy: -39.873 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.277 local terms energy: -135.665083 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: 8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -170.232926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.232926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.232926 (E_RNA) where: Base-Base interactions energy: -53.958 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.354 local terms energy: -116.238980 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: 6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -168.934200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.934200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.934200 (E_RNA) where: Base-Base interactions energy: -52.378 where: short stacking energy: -27.527 Base-Backbone interact. energy: 0.997 local terms energy: -117.553390 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: 9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -145.974643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.974643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.974643 (E_RNA) where: Base-Base interactions energy: -34.583 where: short stacking energy: -22.935 Base-Backbone interact. energy: -0.568 local terms energy: -113.691219 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: 13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -507.424627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.424627 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.173 local terms energy: -194.359519 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -34.801 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -441.921860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.921860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.921860 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -121.381 Base-Backbone interact. energy: 0.598 local terms energy: -181.771542 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -463.761362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.761362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.761362 (E_RNA) where: Base-Base interactions energy: -290.609 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.017 local terms energy: -173.232226 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -276.840408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.840408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.840408 (E_RNA) where: Base-Base interactions energy: -123.182 where: short stacking energy: -81.786 Base-Backbone interact. energy: -0.941 local terms energy: -152.717401 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -208.835471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.835471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.835471 (E_RNA) where: Base-Base interactions energy: -73.672 where: short stacking energy: -45.366 Base-Backbone interact. energy: 0.213 local terms energy: -135.376477 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: 6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -183.774408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.774408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.774408 (E_RNA) where: Base-Base interactions energy: -51.395 where: short stacking energy: -42.441 Base-Backbone interact. energy: -0.135 local terms energy: -132.243766 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: 4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -206.682407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.682407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.682407 (E_RNA) where: Base-Base interactions energy: -68.183 where: short stacking energy: -43.777 Base-Backbone interact. energy: -0.411 local terms energy: -138.088285 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -178.179731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.179731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.179731 (E_RNA) where: Base-Base interactions energy: -53.168 where: short stacking energy: -53.161 Base-Backbone interact. energy: -0.214 local terms energy: -127.864935 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -161.740877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.740877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.740877 (E_RNA) where: Base-Base interactions energy: -42.923 where: short stacking energy: -33.403 Base-Backbone interact. energy: -0.228 local terms energy: -118.590028 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: 6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -155.499979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.499979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.499979 (E_RNA) where: Base-Base interactions energy: -35.230 where: short stacking energy: -29.676 Base-Backbone interact. energy: 2.256 local terms energy: -122.525816 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: 3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -456.938282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.938282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.938282 (E_RNA) where: Base-Base interactions energy: -292.446 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.589 local terms energy: -164.174203 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -496.767265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.767265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.767265 (E_RNA) where: Base-Base interactions energy: -309.120 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.051 local terms energy: -188.465146 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -466.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.091487 (E_RNA) where: Base-Base interactions energy: -284.363 where: short stacking energy: -130.655 Base-Backbone interact. energy: -0.437 local terms energy: -181.291671 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -287.543310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.543310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.543310 (E_RNA) where: Base-Base interactions energy: -126.588 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.305 local terms energy: -160.650672 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -219.363023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.363023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.363023 (E_RNA) where: Base-Base interactions energy: -80.596 where: short stacking energy: -69.823 Base-Backbone interact. energy: -0.712 local terms energy: -138.627888 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -219.419660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.419660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.419660 (E_RNA) where: Base-Base interactions energy: -63.688 where: short stacking energy: -60.793 Base-Backbone interact. energy: -0.334 local terms energy: -155.554633 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -199.487874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.487874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.487874 (E_RNA) where: Base-Base interactions energy: -55.320 where: short stacking energy: -55.218 Base-Backbone interact. energy: 0.694 local terms energy: -145.285439 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.502 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: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -185.140269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.140269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.140269 (E_RNA) where: Base-Base interactions energy: -56.431 where: short stacking energy: -48.229 Base-Backbone interact. energy: -0.159 local terms energy: -128.549753 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -161.102870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.102870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.102870 (E_RNA) where: Base-Base interactions energy: -52.382 where: short stacking energy: -35.396 Base-Backbone interact. energy: -0.633 local terms energy: -108.343136 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: 5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -163.986131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.986131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.986131 (E_RNA) where: Base-Base interactions energy: -40.147 where: short stacking energy: -34.449 Base-Backbone interact. energy: 1.276 local terms energy: -127.495973 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -454.876975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.876975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.876975 (E_RNA) where: Base-Base interactions energy: -271.028 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.260 local terms energy: -183.829221 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -464.939224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.939224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.939224 (E_RNA) where: Base-Base interactions energy: -283.405 where: short stacking energy: -134.810 Base-Backbone interact. energy: 0.390 local terms energy: -182.273647 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -467.833155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.833155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.833155 (E_RNA) where: Base-Base interactions energy: -286.675 where: short stacking energy: -125.785 Base-Backbone interact. energy: -0.011 local terms energy: -181.146848 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -299.117716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.117716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.117716 (E_RNA) where: Base-Base interactions energy: -136.090 where: short stacking energy: -92.015 Base-Backbone interact. energy: -1.539 local terms energy: -161.604018 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -194.005523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.005523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.005523 (E_RNA) where: Base-Base interactions energy: -51.882 where: short stacking energy: -40.777 Base-Backbone interact. energy: -0.435 local terms energy: -141.705627 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -211.192472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.192472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.192472 (E_RNA) where: Base-Base interactions energy: -70.419 where: short stacking energy: -39.917 Base-Backbone interact. energy: 0.507 local terms energy: -143.071938 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -181.749581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.749581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.749581 (E_RNA) where: Base-Base interactions energy: -60.871 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.206 local terms energy: -120.982162 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -163.771466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.771466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.771466 (E_RNA) where: Base-Base interactions energy: -52.294 where: short stacking energy: -52.294 Base-Backbone interact. energy: 1.520 local terms energy: -112.996939 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: 5.672 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -160.111462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.111462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.111462 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -33.137 Base-Backbone interact. energy: -0.353 local terms energy: -115.978210 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -148.219641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.219641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.219641 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.515 local terms energy: -113.348926 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: 12.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -488.518911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.518911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.518911 (E_RNA) where: Base-Base interactions energy: -297.778 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.722 local terms energy: -190.019592 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -483.286438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.286438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.286438 (E_RNA) where: Base-Base interactions energy: -306.795 where: short stacking energy: -126.005 Base-Backbone interact. energy: -0.234 local terms energy: -177.800446 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -433.427923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.427923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.427923 (E_RNA) where: Base-Base interactions energy: -269.318 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.405 local terms energy: -163.704351 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -284.454025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.454025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.454025 (E_RNA) where: Base-Base interactions energy: -129.126 where: short stacking energy: -86.946 Base-Backbone interact. energy: -0.977 local terms energy: -154.350591 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -226.791008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.791008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.791008 (E_RNA) where: Base-Base interactions energy: -68.970 where: short stacking energy: -45.753 Base-Backbone interact. energy: -0.162 local terms energy: -158.359043 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -193.738074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.738074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.738074 (E_RNA) where: Base-Base interactions energy: -72.393 where: short stacking energy: -66.301 Base-Backbone interact. energy: -0.213 local terms energy: -121.132201 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: 2.916 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -184.786752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.786752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.786752 (E_RNA) where: Base-Base interactions energy: -43.617 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.433 local terms energy: -140.736935 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -171.678851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.678851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.678851 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.408 local terms energy: -114.482465 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: 7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -160.044070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.044070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.044070 (E_RNA) where: Base-Base interactions energy: -40.924 where: short stacking energy: -40.738 Base-Backbone interact. energy: 1.184 local terms energy: -120.304189 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: 6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -141.620139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.620139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.620139 (E_RNA) where: Base-Base interactions energy: -26.715 where: short stacking energy: -17.399 Base-Backbone interact. energy: -2.805 local terms energy: -112.101054 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -516.182271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.182271 (E_RNA) where: Base-Base interactions energy: -327.803 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.305 local terms energy: -188.073822 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.395 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -497.919303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.919303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.919303 (E_RNA) where: Base-Base interactions energy: -294.196 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.309 local terms energy: -204.043089 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -29.328 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: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -452.189116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.189116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.189116 (E_RNA) where: Base-Base interactions energy: -263.845 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.319 local terms energy: -188.082186 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -273.055992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.055992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.055992 (E_RNA) where: Base-Base interactions energy: -133.699 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.284 local terms energy: -139.784680 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -230.477988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.477988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.477988 (E_RNA) where: Base-Base interactions energy: -77.519 where: short stacking energy: -71.066 Base-Backbone interact. energy: -0.073 local terms energy: -152.885518 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -196.032402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.032402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.032402 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.231 local terms energy: -137.505609 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -175.709011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.709011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.709011 (E_RNA) where: Base-Base interactions energy: -50.752 where: short stacking energy: -44.913 Base-Backbone interact. energy: 1.126 local terms energy: -126.082560 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: 5.673 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -169.204604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.204604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.204604 (E_RNA) where: Base-Base interactions energy: -36.693 where: short stacking energy: -33.409 Base-Backbone interact. energy: -0.211 local terms energy: -132.987284 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: 6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -175.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.497611 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.340 local terms energy: -126.298638 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -143.120797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.120797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.120797 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -28.909 Base-Backbone interact. energy: -0.812 local terms energy: -100.138854 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: 13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -546.379428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379428 (E_RNA) where: Base-Base interactions energy: -332.583 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.825 local terms energy: -212.971340 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -515.103551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.103551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103551 (E_RNA) where: Base-Base interactions energy: -322.876 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.081 local terms energy: -192.199824 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -455.561154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.561154 (E_RNA) where: Base-Base interactions energy: -279.093 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.422 local terms energy: -177.403742 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -298.274252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.274252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.274252 (E_RNA) where: Base-Base interactions energy: -134.248 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.049 local terms energy: -163.977960 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -205.808210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.808210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.808210 (E_RNA) where: Base-Base interactions energy: -63.650 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.250 local terms energy: -142.198955 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -224.546157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.546157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.546157 (E_RNA) where: Base-Base interactions energy: -89.094 where: short stacking energy: -72.409 Base-Backbone interact. energy: 2.514 local terms energy: -138.089841 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -181.290636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.290636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.290636 (E_RNA) where: Base-Base interactions energy: -52.261 where: short stacking energy: -54.161 Base-Backbone interact. energy: 1.058 local terms energy: -130.086731 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -170.388480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.388480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.388480 (E_RNA) where: Base-Base interactions energy: -61.459 where: short stacking energy: -40.040 Base-Backbone interact. energy: -0.204 local terms energy: -108.725727 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: 7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -153.164873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.164873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.164873 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -37.106 Base-Backbone interact. energy: -0.666 local terms energy: -108.185085 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: 11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -158.437632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.437632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.437632 (E_RNA) where: Base-Base interactions energy: -36.071 where: short stacking energy: -31.662 Base-Backbone interact. energy: -0.466 local terms energy: -121.901470 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: 15.876 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -538.902367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.902367 (E_RNA) where: Base-Base interactions energy: -352.098 where: short stacking energy: -162.140 Base-Backbone interact. energy: 0.636 local terms energy: -187.441003 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -33.133 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: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -498.236288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.236288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.236288 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.093 local terms energy: -186.095967 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -453.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.564405 (E_RNA) where: Base-Base interactions energy: -281.444 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.050 local terms energy: -172.070654 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -307.556501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.556501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.556501 (E_RNA) where: Base-Base interactions energy: -141.407 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.041 local terms energy: -166.676850 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -192.991736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.991736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.991736 (E_RNA) where: Base-Base interactions energy: -45.148 where: short stacking energy: -43.892 Base-Backbone interact. energy: -0.180 local terms energy: -150.165231 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -183.751303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.751303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.751303 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -44.611 Base-Backbone interact. energy: 1.084 local terms energy: -139.391488 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: 13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -192.485987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.485987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.485987 (E_RNA) where: Base-Base interactions energy: -73.862 where: short stacking energy: -68.284 Base-Backbone interact. energy: 1.210 local terms energy: -119.834431 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -159.167100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.167100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.167100 (E_RNA) where: Base-Base interactions energy: -48.533 where: short stacking energy: -43.727 Base-Backbone interact. energy: 1.823 local terms energy: -112.681694 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: 8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -160.135178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.135178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.135178 (E_RNA) where: Base-Base interactions energy: -37.319 where: short stacking energy: -36.457 Base-Backbone interact. energy: 1.034 local terms energy: -123.850364 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -156.929436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.929436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.929436 (E_RNA) where: Base-Base interactions energy: -31.823 where: short stacking energy: -30.443 Base-Backbone interact. energy: 1.138 local terms energy: -126.244049 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.999 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -545.949386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949386 (E_RNA) where: Base-Base interactions energy: -344.676 where: short stacking energy: -145.695 Base-Backbone interact. energy: -1.640 local terms energy: -199.632469 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -27.643 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: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -485.407847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407847 (E_RNA) where: Base-Base interactions energy: -310.969 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.467 local terms energy: -174.375903 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -456.791102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.791102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791102 (E_RNA) where: Base-Base interactions energy: -274.827 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.322 local terms energy: -181.641849 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -287.480240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.480240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.480240 (E_RNA) where: Base-Base interactions energy: -138.099 where: short stacking energy: -94.113 Base-Backbone interact. energy: 1.751 local terms energy: -151.131971 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -223.540985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.540985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.540985 (E_RNA) where: Base-Base interactions energy: -71.058 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.339 local terms energy: -152.143956 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -193.593361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.593361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.593361 (E_RNA) where: Base-Base interactions energy: -62.238 where: short stacking energy: -62.238 Base-Backbone interact. energy: -0.478 local terms energy: -131.885936 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -198.747814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.747814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.747814 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -36.028 Base-Backbone interact. energy: 2.227 local terms energy: -136.692765 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: 5.755 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: 262 Temperature: 1.250000 Total energy: -185.743352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.743352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.743352 (E_RNA) where: Base-Base interactions energy: -54.449 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.264 local terms energy: -131.030387 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -155.556584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.556584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.556584 (E_RNA) where: Base-Base interactions energy: -32.372 where: short stacking energy: -30.249 Base-Backbone interact. energy: 5.460 local terms energy: -129.264095 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: 9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -152.305155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.305155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.305155 (E_RNA) where: Base-Base interactions energy: -33.220 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.658 local terms energy: -118.478246 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: 9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -546.838185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.838185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838185 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -151.889 Base-Backbone interact. energy: 0.420 local terms energy: -190.439222 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -25.834 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: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -487.266217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.266217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266217 (E_RNA) where: Base-Base interactions energy: -307.140 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.089 local terms energy: -181.436055 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -33.859 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -455.332914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.332914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.332914 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.206 local terms energy: -172.204670 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -23.540 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -285.317180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.317180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.317180 (E_RNA) where: Base-Base interactions energy: -136.914 where: short stacking energy: -95.285 Base-Backbone interact. energy: 0.939 local terms energy: -149.341690 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -212.861815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.861815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.861815 (E_RNA) where: Base-Base interactions energy: -56.707 where: short stacking energy: -58.007 Base-Backbone interact. energy: -0.504 local terms energy: -155.829566 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -195.149511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149511 (E_RNA) where: Base-Base interactions energy: -60.193 where: short stacking energy: -40.183 Base-Backbone interact. energy: 0.126 local terms energy: -135.799968 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -186.727915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.727915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.727915 (E_RNA) where: Base-Base interactions energy: -65.976 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.235 local terms energy: -122.711811 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -167.873142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.873142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.873142 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -39.841 Base-Backbone interact. energy: -0.327 local terms energy: -117.772972 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: 5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -159.590778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.590778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.590778 (E_RNA) where: Base-Base interactions energy: -50.688 where: short stacking energy: -26.927 Base-Backbone interact. energy: -0.953 local terms energy: -108.226076 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: 12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -149.157229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.157229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.157229 (E_RNA) where: Base-Base interactions energy: -37.193 where: short stacking energy: -35.510 Base-Backbone interact. energy: -0.555 local terms energy: -111.409147 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: 11.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -557.384195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384195 (E_RNA) where: Base-Base interactions energy: -348.967 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.570 local terms energy: -207.846872 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -488.659457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.659457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.659457 (E_RNA) where: Base-Base interactions energy: -303.476 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.220 local terms energy: -184.962874 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -32.984 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -456.573953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.573953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.573953 (E_RNA) where: Base-Base interactions energy: -275.353 where: short stacking energy: -113.110 Base-Backbone interact. energy: -0.499 local terms energy: -180.721404 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -31.552 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -285.695463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.695463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.695463 (E_RNA) where: Base-Base interactions energy: -130.036 where: short stacking energy: -91.405 Base-Backbone interact. energy: 0.615 local terms energy: -156.275015 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -11.583 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -220.647202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.647202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.647202 (E_RNA) where: Base-Base interactions energy: -77.167 where: short stacking energy: -74.519 Base-Backbone interact. energy: -1.214 local terms energy: -142.266847 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -205.679607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.679607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.679607 (E_RNA) where: Base-Base interactions energy: -63.106 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.245 local terms energy: -142.589299 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -178.113867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.113867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.113867 (E_RNA) where: Base-Base interactions energy: -62.607 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.482 local terms energy: -115.456732 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -168.554148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.554148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.554148 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -36.171 Base-Backbone interact. energy: 1.320 local terms energy: -128.555106 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -164.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.976649 (E_RNA) where: Base-Base interactions energy: -41.270 where: short stacking energy: -40.806 Base-Backbone interact. energy: -0.874 local terms energy: -123.184039 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: 9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -150.526021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.526021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.526021 (E_RNA) where: Base-Base interactions energy: -41.505 where: short stacking energy: -41.603 Base-Backbone interact. energy: 0.415 local terms energy: -109.529553 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -13.089 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: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -541.976520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.976520 (E_RNA) where: Base-Base interactions energy: -351.906 where: short stacking energy: -167.689 Base-Backbone interact. energy: -1.113 local terms energy: -188.957637 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -47.576 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -481.102076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.102076 (E_RNA) where: Base-Base interactions energy: -285.940 where: short stacking energy: -131.106 Base-Backbone interact. energy: 0.406 local terms energy: -195.567414 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -426.355109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.355109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.355109 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -114.565 Base-Backbone interact. energy: 0.206 local terms energy: -185.276896 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -280.860763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.860763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.860763 (E_RNA) where: Base-Base interactions energy: -130.363 where: short stacking energy: -91.174 Base-Backbone interact. energy: -0.339 local terms energy: -150.158472 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -216.287970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.287970 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -67.288 Base-Backbone interact. energy: -1.211 local terms energy: -124.486419 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -188.498494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.498494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.498494 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -51.319 Base-Backbone interact. energy: 0.542 local terms energy: -132.522164 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -24.487 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -193.357777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.357777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.357777 (E_RNA) where: Base-Base interactions energy: -55.428 where: short stacking energy: -55.428 Base-Backbone interact. energy: -0.054 local terms energy: -137.875682 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -169.680979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.680979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.680979 (E_RNA) where: Base-Base interactions energy: -53.090 where: short stacking energy: -49.934 Base-Backbone interact. energy: -0.281 local terms energy: -116.910428 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -154.162032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.162032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.162032 (E_RNA) where: Base-Base interactions energy: -34.192 where: short stacking energy: -34.151 Base-Backbone interact. energy: -0.162 local terms energy: -120.316859 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -152.333617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333617 (E_RNA) where: Base-Base interactions energy: -54.409 where: short stacking energy: -41.856 Base-Backbone interact. energy: -1.593 local terms energy: -96.827462 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: 10.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -517.390508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.390508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390508 (E_RNA) where: Base-Base interactions energy: -319.939 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.117 local terms energy: -197.334548 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -40.366 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -463.981616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.981616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.981616 (E_RNA) where: Base-Base interactions energy: -286.922 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.943 local terms energy: -177.716289 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -28.811 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: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -430.832032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.832032 (E_RNA) where: Base-Base interactions energy: -248.653 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.053 local terms energy: -182.355700 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -278.400679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.400679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.400679 (E_RNA) where: Base-Base interactions energy: -108.259 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.243 local terms energy: -172.194334 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -31.425 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: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -222.904065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.904065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.904065 (E_RNA) where: Base-Base interactions energy: -68.718 where: short stacking energy: -65.856 Base-Backbone interact. energy: -0.486 local terms energy: -153.700743 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -209.040881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.040881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.040881 (E_RNA) where: Base-Base interactions energy: -87.003 where: short stacking energy: -53.724 Base-Backbone interact. energy: 2.152 local terms energy: -125.002039 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -13.248 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: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -184.264224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.264224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.264224 (E_RNA) where: Base-Base interactions energy: -56.374 where: short stacking energy: -43.080 Base-Backbone interact. energy: 1.767 local terms energy: -130.908144 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -2.686 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -171.643549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.643549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.643549 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -50.316 Base-Backbone interact. energy: 5.992 local terms energy: -127.343546 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -163.045439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.045439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.045439 (E_RNA) where: Base-Base interactions energy: -49.274 where: short stacking energy: -47.671 Base-Backbone interact. energy: -0.396 local terms energy: -116.816743 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.569 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: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -143.035810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.035810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.035810 (E_RNA) where: Base-Base interactions energy: -41.480 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.489 local terms energy: -101.224948 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: 14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -525.530172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.530172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.530172 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.141 local terms energy: -208.372838 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -30.798 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: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -467.036146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.036146 (E_RNA) where: Base-Base interactions energy: -275.151 where: short stacking energy: -147.158 Base-Backbone interact. energy: -2.287 local terms energy: -191.113362 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -33.483 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -424.164527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.164527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.164527 (E_RNA) where: Base-Base interactions energy: -242.955 where: short stacking energy: -111.903 Base-Backbone interact. energy: -0.150 local terms energy: -184.521664 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -290.202152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.202152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.202152 (E_RNA) where: Base-Base interactions energy: -137.766 where: short stacking energy: -101.895 Base-Backbone interact. energy: 0.318 local terms energy: -152.754064 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -237.920711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.920711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.920711 (E_RNA) where: Base-Base interactions energy: -98.333 where: short stacking energy: -72.672 Base-Backbone interact. energy: 5.285 local terms energy: -144.872924 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -189.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.470519 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -41.613 Base-Backbone interact. energy: 0.175 local terms energy: -143.611624 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -180.531898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.531898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.531898 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -47.921 Base-Backbone interact. energy: 1.058 local terms energy: -121.041023 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: 3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -166.011527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.011527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.011527 (E_RNA) where: Base-Base interactions energy: -41.887 where: short stacking energy: -39.370 Base-Backbone interact. energy: -0.243 local terms energy: -123.881424 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: 9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -150.748638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.748638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.748638 (E_RNA) where: Base-Base interactions energy: -36.493 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.515 local terms energy: -116.036046 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: 3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -154.171077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.171077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.171077 (E_RNA) where: Base-Base interactions energy: -32.633 where: short stacking energy: -22.308 Base-Backbone interact. energy: -1.066 local terms energy: -120.604703 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: 7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -530.267907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.267907 (E_RNA) where: Base-Base interactions energy: -333.479 where: short stacking energy: -141.348 Base-Backbone interact. energy: 0.570 local terms energy: -197.359194 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -490.886559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.886559 (E_RNA) where: Base-Base interactions energy: -304.919 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.065 local terms energy: -185.902540 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -34.192 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -445.258072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.258072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.258072 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -120.012 Base-Backbone interact. energy: -0.303 local terms energy: -189.554645 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -283.534223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534223 (E_RNA) where: Base-Base interactions energy: -130.899 where: short stacking energy: -90.850 Base-Backbone interact. energy: 0.765 local terms energy: -153.400027 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -248.367509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.367509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.367509 (E_RNA) where: Base-Base interactions energy: -114.510 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.863 local terms energy: -133.659368 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -202.527331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.527331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.527331 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -54.274 Base-Backbone interact. energy: -0.603 local terms energy: -142.270657 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -171.608685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.608685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.608685 (E_RNA) where: Base-Base interactions energy: -54.146 where: short stacking energy: -42.823 Base-Backbone interact. energy: 1.165 local terms energy: -123.254769 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -18.537 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: 4.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -169.043084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.043084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.043084 (E_RNA) where: Base-Base interactions energy: -57.194 where: short stacking energy: -41.838 Base-Backbone interact. energy: 1.072 local terms energy: -112.934211 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -3.925 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: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -154.817254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.817254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.817254 (E_RNA) where: Base-Base interactions energy: -41.445 where: short stacking energy: -29.682 Base-Backbone interact. energy: -0.801 local terms energy: -117.386898 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.197 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: 4.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -153.714532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.714532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.714532 (E_RNA) where: Base-Base interactions energy: -48.972 where: short stacking energy: -43.389 Base-Backbone interact. energy: 1.356 local terms energy: -106.098670 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -528.659619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.659619 (E_RNA) where: Base-Base interactions energy: -336.572 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.564 local terms energy: -191.523316 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -38.042 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: 269 Temperature: 0.950000 Total energy: -477.566241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.566241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.566241 (E_RNA) where: Base-Base interactions energy: -291.655 where: short stacking energy: -119.391 Base-Backbone interact. energy: -1.466 local terms energy: -184.445141 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -448.474340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.474340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.474340 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.621 local terms energy: -168.553586 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -266.312033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.312033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.312033 (E_RNA) where: Base-Base interactions energy: -117.898 where: short stacking energy: -68.288 Base-Backbone interact. energy: 3.007 local terms energy: -151.420869 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -10.272 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: 269 Temperature: 1.100000 Total energy: -255.206475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.206475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.206475 (E_RNA) where: Base-Base interactions energy: -111.434 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.342 local terms energy: -143.605793 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -199.273188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.273188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.273188 (E_RNA) where: Base-Base interactions energy: -56.076 where: short stacking energy: -52.851 Base-Backbone interact. energy: 2.585 local terms energy: -146.875360 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -190.206675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.206675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.206675 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -52.863 Base-Backbone interact. energy: -0.665 local terms energy: -128.362930 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -173.447271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.447271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.447271 (E_RNA) where: Base-Base interactions energy: -55.175 where: short stacking energy: -27.885 Base-Backbone interact. energy: 0.264 local terms energy: -118.535525 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: 10.506 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -166.326686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.326686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.326686 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -36.522 Base-Backbone interact. energy: -0.487 local terms energy: -126.670711 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -157.235191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.235191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.235191 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -25.473 Base-Backbone interact. energy: -0.233 local terms energy: -120.975345 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: 10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -504.668003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.668003 (E_RNA) where: Base-Base interactions energy: -306.942 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.101 local terms energy: -198.801066 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -521.832502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.832502 (E_RNA) where: Base-Base interactions energy: -328.868 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.165 local terms energy: -192.798924 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -460.512216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.512216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.512216 (E_RNA) where: Base-Base interactions energy: -291.435 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.534 local terms energy: -168.636495 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -287.826573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.826573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.826573 (E_RNA) where: Base-Base interactions energy: -126.188 where: short stacking energy: -85.159 Base-Backbone interact. energy: -0.013 local terms energy: -161.625114 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -256.926280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.926280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.926280 (E_RNA) where: Base-Base interactions energy: -121.981 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.480 local terms energy: -134.464717 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -196.486431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.486431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.486431 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.079 local terms energy: -139.681551 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: 6.512 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -174.687108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.687108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.687108 (E_RNA) where: Base-Base interactions energy: -64.376 where: short stacking energy: -53.248 Base-Backbone interact. energy: -0.293 local terms energy: -110.017881 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -164.853893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.853893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.853893 (E_RNA) where: Base-Base interactions energy: -44.661 where: short stacking energy: -42.189 Base-Backbone interact. energy: -0.233 local terms energy: -119.959528 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -160.015343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.015343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.015343 (E_RNA) where: Base-Base interactions energy: -36.262 where: short stacking energy: -36.262 Base-Backbone interact. energy: -0.513 local terms energy: -123.240958 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -155.222967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.222967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.222967 (E_RNA) where: Base-Base interactions energy: -33.252 where: short stacking energy: -34.017 Base-Backbone interact. energy: 1.850 local terms energy: -123.820676 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: 6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -490.326219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.326219 (E_RNA) where: Base-Base interactions energy: -297.261 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.143 local terms energy: -192.922246 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -478.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.868539 (E_RNA) where: Base-Base interactions energy: -286.738 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.561 local terms energy: -191.569663 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -486.492763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.492763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492763 (E_RNA) where: Base-Base interactions energy: -300.660 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.048 local terms energy: -185.784081 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -26.645 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -295.410882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.410882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.410882 (E_RNA) where: Base-Base interactions energy: -136.074 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.478 local terms energy: -158.859186 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -20.412 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -264.727581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.727581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.727581 (E_RNA) where: Base-Base interactions energy: -113.366 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.283 local terms energy: -151.078426 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -207.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.812382 (E_RNA) where: Base-Base interactions energy: -84.077 where: short stacking energy: -73.815 Base-Backbone interact. energy: -0.196 local terms energy: -123.558630 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -175.969970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.969970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.969970 (E_RNA) where: Base-Base interactions energy: -43.062 where: short stacking energy: -38.218 Base-Backbone interact. energy: -0.253 local terms energy: -133.027510 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -174.611383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.611383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.611383 (E_RNA) where: Base-Base interactions energy: -53.723 where: short stacking energy: -44.613 Base-Backbone interact. energy: -1.304 local terms energy: -120.403913 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -156.436026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.436026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.436026 (E_RNA) where: Base-Base interactions energy: -35.231 where: short stacking energy: -35.231 Base-Backbone interact. energy: -0.403 local terms energy: -122.548034 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: 6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -155.160738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.160738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.160738 (E_RNA) where: Base-Base interactions energy: -40.682 where: short stacking energy: -27.008 Base-Backbone interact. energy: -1.263 local terms energy: -113.215842 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: 18.530 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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -494.629627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.629627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.629627 (E_RNA) where: Base-Base interactions energy: -301.741 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.052 local terms energy: -192.998322 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -469.360975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.360975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.360975 (E_RNA) where: Base-Base interactions energy: -284.117 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.095 local terms energy: -185.148877 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -500.596552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.596552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.596552 (E_RNA) where: Base-Base interactions energy: -318.753 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.117 local terms energy: -181.726725 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -270.064659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.064659 (E_RNA) where: Base-Base interactions energy: -117.117 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.525 local terms energy: -152.829098 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -245.624912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.624912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.624912 (E_RNA) where: Base-Base interactions energy: -105.196 where: short stacking energy: -72.461 Base-Backbone interact. energy: 0.575 local terms energy: -142.398216 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -198.324109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.324109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.324109 (E_RNA) where: Base-Base interactions energy: -64.445 where: short stacking energy: -45.309 Base-Backbone interact. energy: 1.200 local terms energy: -135.078746 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: 3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -200.519653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.519653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.519653 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -55.569 Base-Backbone interact. energy: 2.826 local terms energy: -146.854258 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -5.939 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -170.353246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.353246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.353246 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.054 local terms energy: -121.663921 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: 3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -170.370761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.370761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.370761 (E_RNA) where: Base-Base interactions energy: -52.369 where: short stacking energy: -40.663 Base-Backbone interact. energy: -1.013 local terms energy: -117.190345 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: 6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -150.565353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.565353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.565353 (E_RNA) where: Base-Base interactions energy: -31.883 where: short stacking energy: -29.263 Base-Backbone interact. energy: -0.987 local terms energy: -117.695060 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: 5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -492.642219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.642219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.642219 (E_RNA) where: Base-Base interactions energy: -304.779 where: short stacking energy: -135.637 Base-Backbone interact. energy: 3.604 local terms energy: -191.467339 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -513.969613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.969613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969613 (E_RNA) where: Base-Base interactions energy: -324.981 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.289 local terms energy: -188.699754 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -37.154 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -436.619901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.619901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.619901 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -115.194 Base-Backbone interact. energy: -0.416 local terms energy: -177.593909 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -248.395979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.395979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.395979 (E_RNA) where: Base-Base interactions energy: -104.904 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.629 local terms energy: -143.209629 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -258.936316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.936316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.936316 (E_RNA) where: Base-Base interactions energy: -107.112 where: short stacking energy: -64.917 Base-Backbone interact. energy: -0.264 local terms energy: -151.560234 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -186.309121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.309121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.309121 (E_RNA) where: Base-Base interactions energy: -57.720 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.341 local terms energy: -128.694653 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -207.131335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.131335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.131335 (E_RNA) where: Base-Base interactions energy: -83.684 where: short stacking energy: -45.871 Base-Backbone interact. energy: -0.353 local terms energy: -123.094196 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.035 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -176.472737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.472737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.472737 (E_RNA) where: Base-Base interactions energy: -59.484 where: short stacking energy: -33.354 Base-Backbone interact. energy: -0.538 local terms energy: -116.450898 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -170.070392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.070392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.070392 (E_RNA) where: Base-Base interactions energy: -37.064 where: short stacking energy: -30.076 Base-Backbone interact. energy: -0.399 local terms energy: -132.608104 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -151.756731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.756731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.756731 (E_RNA) where: Base-Base interactions energy: -43.635 where: short stacking energy: -39.110 Base-Backbone interact. energy: -0.339 local terms energy: -109.461230 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: 3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -531.147810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.147810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147810 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.483 local terms energy: -190.805983 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -466.756022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.756022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.756022 (E_RNA) where: Base-Base interactions energy: -299.753 where: short stacking energy: -142.115 Base-Backbone interact. energy: 0.818 local terms energy: -167.820999 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -18.019 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: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -445.038782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.038782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.038782 (E_RNA) where: Base-Base interactions energy: -264.849 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.072 local terms energy: -180.117986 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -241.881542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.881542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.881542 (E_RNA) where: Base-Base interactions energy: -99.162 where: short stacking energy: -92.710 Base-Backbone interact. energy: -0.163 local terms energy: -142.556940 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -285.159805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.159805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.159805 (E_RNA) where: Base-Base interactions energy: -132.943 where: short stacking energy: -92.140 Base-Backbone interact. energy: -1.023 local terms energy: -151.310830 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -193.812135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.812135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812135 (E_RNA) where: Base-Base interactions energy: -50.005 where: short stacking energy: -49.708 Base-Backbone interact. energy: 0.539 local terms energy: -144.345749 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -257.293329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.293329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.293329 (E_RNA) where: Base-Base interactions energy: -112.660 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.400 local terms energy: -144.233062 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -171.387839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.387839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.387839 (E_RNA) where: Base-Base interactions energy: -56.457 where: short stacking energy: -48.302 Base-Backbone interact. energy: -0.926 local terms energy: -114.004891 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -168.869952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.869952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.869952 (E_RNA) where: Base-Base interactions energy: -52.100 where: short stacking energy: -49.261 Base-Backbone interact. energy: 0.064 local terms energy: -116.834109 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: 1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -153.080363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.080363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.080363 (E_RNA) where: Base-Base interactions energy: -37.501 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.518 local terms energy: -115.061789 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -526.128490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.128490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128490 (E_RNA) where: Base-Base interactions energy: -324.261 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.095 local terms energy: -201.940861 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -27.200 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: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -460.168101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.168101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.168101 (E_RNA) where: Base-Base interactions energy: -288.621 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.475 local terms energy: -171.675882 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -475.001189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.001189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.001189 (E_RNA) where: Base-Base interactions energy: -298.028 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.846 local terms energy: -176.127185 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -286.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.382531 (E_RNA) where: Base-Base interactions energy: -130.369 where: short stacking energy: -83.112 Base-Backbone interact. energy: 0.694 local terms energy: -156.707415 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -222.619021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.619021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.619021 (E_RNA) where: Base-Base interactions energy: -80.905 where: short stacking energy: -60.679 Base-Backbone interact. energy: -0.788 local terms energy: -141.005696 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -261.466706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.466706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.466706 (E_RNA) where: Base-Base interactions energy: -116.820 where: short stacking energy: -64.777 Base-Backbone interact. energy: 0.251 local terms energy: -144.897477 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -182.997655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.997655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.997655 (E_RNA) where: Base-Base interactions energy: -50.583 where: short stacking energy: -50.583 Base-Backbone interact. energy: 1.992 local terms energy: -134.406563 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -166.674572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.674572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.674572 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -34.802 Base-Backbone interact. energy: -0.420 local terms energy: -129.916616 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: 8.347 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -160.562676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562676 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.301 local terms energy: -114.986571 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: 5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -153.711304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.711304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.711304 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -48.086 Base-Backbone interact. energy: -0.330 local terms energy: -103.346873 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.449 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -552.506153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.506153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506153 (E_RNA) where: Base-Base interactions energy: -343.910 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.388 local terms energy: -208.207861 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -35.244 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: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -472.624028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.624028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.624028 (E_RNA) where: Base-Base interactions energy: -290.291 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.201 local terms energy: -182.131092 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -456.366478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.366478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.366478 (E_RNA) where: Base-Base interactions energy: -278.809 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.290 local terms energy: -177.460942 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -274.543548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.543548 (E_RNA) where: Base-Base interactions energy: -125.878 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.428 local terms energy: -148.238081 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -6.632 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -276.052503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.052503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.052503 (E_RNA) where: Base-Base interactions energy: -111.551 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.177 local terms energy: -164.324307 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -14.418 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: 276 Temperature: 1.150000 Total energy: -241.072148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.072148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.072148 (E_RNA) where: Base-Base interactions energy: -107.382 where: short stacking energy: -73.831 Base-Backbone interact. energy: 0.603 local terms energy: -135.006239 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -192.154479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.154479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.154479 (E_RNA) where: Base-Base interactions energy: -60.884 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.370 local terms energy: -130.900771 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -1.804 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -171.142394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.142394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.142394 (E_RNA) where: Base-Base interactions energy: -59.115 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.941 local terms energy: -111.086496 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -160.347014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.347014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.347014 (E_RNA) where: Base-Base interactions energy: -42.929 where: short stacking energy: -42.105 Base-Backbone interact. energy: 0.774 local terms energy: -118.192454 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: 4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -154.300307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.300307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.300307 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.415 local terms energy: -113.153840 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -534.591529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.591529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591529 (E_RNA) where: Base-Base interactions energy: -340.033 where: short stacking energy: -167.024 Base-Backbone interact. energy: 0.539 local terms energy: -195.097543 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -467.207295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.207295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.207295 (E_RNA) where: Base-Base interactions energy: -282.987 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.520 local terms energy: -183.699786 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -27.197 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -459.024206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.024206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.024206 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.197 local terms energy: -170.760626 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -293.340901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.340901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.340901 (E_RNA) where: Base-Base interactions energy: -142.554 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.502 local terms energy: -150.284693 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -250.052746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.052746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.052746 (E_RNA) where: Base-Base interactions energy: -111.175 where: short stacking energy: -71.695 Base-Backbone interact. energy: 0.189 local terms energy: -139.066432 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -202.963080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.963080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.963080 (E_RNA) where: Base-Base interactions energy: -71.373 where: short stacking energy: -46.829 Base-Backbone interact. energy: -0.161 local terms energy: -131.429486 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -183.056787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.056787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.056787 (E_RNA) where: Base-Base interactions energy: -50.373 where: short stacking energy: -49.943 Base-Backbone interact. energy: 0.586 local terms energy: -134.164136 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -167.187162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.187162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.187162 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -49.997 Base-Backbone interact. energy: -0.191 local terms energy: -115.368142 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: 4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -165.889955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.889955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.889955 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -35.181 Base-Backbone interact. energy: -0.557 local terms energy: -122.660433 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: 7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -160.403950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.403950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.403950 (E_RNA) where: Base-Base interactions energy: -51.355 where: short stacking energy: -41.804 Base-Backbone interact. energy: -0.078 local terms energy: -110.376669 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: 8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -535.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.026548 (E_RNA) where: Base-Base interactions energy: -332.225 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.308 local terms energy: -202.493893 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -471.682856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.682856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.682856 (E_RNA) where: Base-Base interactions energy: -287.979 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.297 local terms energy: -184.609928 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -440.917767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.917767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917767 (E_RNA) where: Base-Base interactions energy: -267.099 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.990 local terms energy: -172.829268 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -295.672884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.672884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.672884 (E_RNA) where: Base-Base interactions energy: -146.430 where: short stacking energy: -90.494 Base-Backbone interact. energy: 1.078 local terms energy: -150.320840 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -255.576648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.576648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.576648 (E_RNA) where: Base-Base interactions energy: -113.006 where: short stacking energy: -63.124 Base-Backbone interact. energy: -1.342 local terms energy: -141.347780 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -188.271889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.271889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.271889 (E_RNA) where: Base-Base interactions energy: -57.930 where: short stacking energy: -45.998 Base-Backbone interact. energy: -0.246 local terms energy: -130.095652 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -184.219918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.219918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.219918 (E_RNA) where: Base-Base interactions energy: -53.096 where: short stacking energy: -52.825 Base-Backbone interact. energy: 1.560 local terms energy: -133.283493 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -167.521409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.521409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.521409 (E_RNA) where: Base-Base interactions energy: -53.717 where: short stacking energy: -35.272 Base-Backbone interact. energy: -0.261 local terms energy: -113.685519 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: 7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -151.755482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.755482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.755482 (E_RNA) where: Base-Base interactions energy: -32.437 where: short stacking energy: -32.303 Base-Backbone interact. energy: -0.921 local terms energy: -120.449241 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: 10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -161.065939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.065939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.065939 (E_RNA) where: Base-Base interactions energy: -42.960 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.922 local terms energy: -117.183844 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: 4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -553.952901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952901 (E_RNA) where: Base-Base interactions energy: -336.399 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.033 local terms energy: -217.521316 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -494.576153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.576153 (E_RNA) where: Base-Base interactions energy: -297.916 where: short stacking energy: -144.387 Base-Backbone interact. energy: 0.156 local terms energy: -196.816468 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -35.504 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -445.662234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.662234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.662234 (E_RNA) where: Base-Base interactions energy: -282.279 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.533 local terms energy: -162.849816 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -307.777163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.777163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.777163 (E_RNA) where: Base-Base interactions energy: -146.663 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.274 local terms energy: -160.839819 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -272.742945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.742945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742945 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.361 local terms energy: -159.873765 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -185.696692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.696692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.696692 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -27.590 Base-Backbone interact. energy: 1.699 local terms energy: -138.397314 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: 5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -178.914236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.914236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.914236 (E_RNA) where: Base-Base interactions energy: -52.825 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.793 local terms energy: -125.296499 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -175.116505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.116505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.116505 (E_RNA) where: Base-Base interactions energy: -53.291 where: short stacking energy: -41.235 Base-Backbone interact. energy: -0.274 local terms energy: -121.709769 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -158.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.019032 (E_RNA) where: Base-Base interactions energy: -44.329 where: short stacking energy: -41.352 Base-Backbone interact. energy: -1.512 local terms energy: -114.971562 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: 4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -168.034111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.034111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.034111 (E_RNA) where: Base-Base interactions energy: -40.120 where: short stacking energy: -39.925 Base-Backbone interact. energy: -0.301 local terms energy: -127.613476 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: 5.544 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -537.636564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.636564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636564 (E_RNA) where: Base-Base interactions energy: -336.822 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.422 local terms energy: -200.407733 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -480.625512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.625512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625512 (E_RNA) where: Base-Base interactions energy: -289.594 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.046 local terms energy: -190.985288 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -28.145 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: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -450.580643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.580643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.580643 (E_RNA) where: Base-Base interactions energy: -284.009 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.174 local terms energy: -166.397898 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -30.957 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: 280 Temperature: 1.050000 Total energy: -289.677101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.677101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.677101 (E_RNA) where: Base-Base interactions energy: -135.402 where: short stacking energy: -80.926 Base-Backbone interact. energy: 0.823 local terms energy: -157.026548 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -28.767 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: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -270.064949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.064949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.064949 (E_RNA) where: Base-Base interactions energy: -130.307 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.302 local terms energy: -139.455496 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -15.344 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -204.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.227124 (E_RNA) where: Base-Base interactions energy: -62.091 where: short stacking energy: -62.091 Base-Backbone interact. energy: 0.621 local terms energy: -143.855669 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -192.203609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.203609 (E_RNA) where: Base-Base interactions energy: -54.491 where: short stacking energy: -54.356 Base-Backbone interact. energy: 0.327 local terms energy: -138.039444 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -170.349945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.349945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.349945 (E_RNA) where: Base-Base interactions energy: -47.556 where: short stacking energy: -34.650 Base-Backbone interact. energy: 0.912 local terms energy: -123.705393 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -152.557227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.557227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.557227 (E_RNA) where: Base-Base interactions energy: -48.358 where: short stacking energy: -36.663 Base-Backbone interact. energy: -0.248 local terms energy: -103.950706 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: 5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -152.615506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.615506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.615506 (E_RNA) where: Base-Base interactions energy: -52.376 where: short stacking energy: -52.195 Base-Backbone interact. energy: -0.547 local terms energy: -99.691559 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -537.213421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.213421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.213421 (E_RNA) where: Base-Base interactions energy: -337.346 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.181 local terms energy: -199.686524 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -42.963 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -479.555762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.555762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.555762 (E_RNA) where: Base-Base interactions energy: -286.432 where: short stacking energy: -144.961 Base-Backbone interact. energy: -0.030 local terms energy: -193.242633 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -35.624 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: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -460.241729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.241729 (E_RNA) where: Base-Base interactions energy: -279.746 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.461 local terms energy: -180.035242 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -27.324 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -291.272223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.272223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.272223 (E_RNA) where: Base-Base interactions energy: -139.534 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.027 local terms energy: -152.547398 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -267.304003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.304003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.304003 (E_RNA) where: Base-Base interactions energy: -122.733 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.138 local terms energy: -144.432398 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -210.955364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.955364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.955364 (E_RNA) where: Base-Base interactions energy: -67.763 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.147 local terms energy: -143.046284 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -186.077063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.077063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.077063 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -57.180 Base-Backbone interact. energy: 0.105 local terms energy: -129.894453 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.857 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: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -168.495193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.495193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.495193 (E_RNA) where: Base-Base interactions energy: -52.701 where: short stacking energy: -48.750 Base-Backbone interact. energy: -0.447 local terms energy: -116.770410 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -158.412483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.412483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.412483 (E_RNA) where: Base-Base interactions energy: -42.836 where: short stacking energy: -40.808 Base-Backbone interact. energy: 0.912 local terms energy: -117.259914 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: 8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -161.463407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.463407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.463407 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -48.761 Base-Backbone interact. energy: 0.025 local terms energy: -112.276151 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -540.342247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342247 (E_RNA) where: Base-Base interactions energy: -336.801 where: short stacking energy: -146.752 Base-Backbone interact. energy: -1.052 local terms energy: -202.489253 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -471.995531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.995531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.995531 (E_RNA) where: Base-Base interactions energy: -296.240 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.232 local terms energy: -175.522634 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -36.197 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: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -447.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.405894 (E_RNA) where: Base-Base interactions energy: -267.018 where: short stacking energy: -111.635 Base-Backbone interact. energy: -1.102 local terms energy: -179.285416 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -276.129223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.129223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.129223 (E_RNA) where: Base-Base interactions energy: -120.254 where: short stacking energy: -81.501 Base-Backbone interact. energy: -1.081 local terms energy: -154.795109 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -261.543950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.543950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.543950 (E_RNA) where: Base-Base interactions energy: -109.228 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.224 local terms energy: -152.092091 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -216.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.555450 (E_RNA) where: Base-Base interactions energy: -78.555 where: short stacking energy: -61.300 Base-Backbone interact. energy: -0.641 local terms energy: -138.017217 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -192.199499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.199499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.199499 (E_RNA) where: Base-Base interactions energy: -57.318 where: short stacking energy: -49.386 Base-Backbone interact. energy: -0.315 local terms energy: -134.565931 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -188.046340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.046340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.046340 (E_RNA) where: Base-Base interactions energy: -58.846 where: short stacking energy: -50.838 Base-Backbone interact. energy: 0.679 local terms energy: -130.297040 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -158.085035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.085035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.085035 (E_RNA) where: Base-Base interactions energy: -36.960 where: short stacking energy: -31.497 Base-Backbone interact. energy: 0.762 local terms energy: -123.604016 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: 5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -142.571785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.571785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.571785 (E_RNA) where: Base-Base interactions energy: -34.799 where: short stacking energy: -29.671 Base-Backbone interact. energy: 0.549 local terms energy: -109.382581 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -516.747549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.747549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.747549 (E_RNA) where: Base-Base interactions energy: -320.818 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.910 local terms energy: -195.287664 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -446.265019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.265019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.265019 (E_RNA) where: Base-Base interactions energy: -266.465 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.620 local terms energy: -179.180185 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -453.419142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.419142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.419142 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -140.642 Base-Backbone interact. energy: 0.772 local terms energy: -178.302447 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -30.368 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -279.134389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.134389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.134389 (E_RNA) where: Base-Base interactions energy: -123.278 where: short stacking energy: -86.491 Base-Backbone interact. energy: 1.066 local terms energy: -157.126982 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -265.952288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.952288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.952288 (E_RNA) where: Base-Base interactions energy: -116.862 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.237 local terms energy: -148.854040 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -196.642959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.642959 (E_RNA) where: Base-Base interactions energy: -79.372 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.528 local terms energy: -116.819467 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -181.173783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.173783 (E_RNA) where: Base-Base interactions energy: -67.691 where: short stacking energy: -64.618 Base-Backbone interact. energy: 0.074 local terms energy: -116.484287 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -170.575037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.575037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.575037 (E_RNA) where: Base-Base interactions energy: -46.892 where: short stacking energy: -37.530 Base-Backbone interact. energy: 0.304 local terms energy: -123.986380 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: 3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -155.851142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.851142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.851142 (E_RNA) where: Base-Base interactions energy: -42.656 where: short stacking energy: -40.696 Base-Backbone interact. energy: 0.832 local terms energy: -114.027778 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.308 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -166.949480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.949480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.949480 (E_RNA) where: Base-Base interactions energy: -46.712 where: short stacking energy: -32.957 Base-Backbone interact. energy: -0.278 local terms energy: -119.959254 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: 11.750 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -520.963577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.963577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963577 (E_RNA) where: Base-Base interactions energy: -335.031 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.239 local terms energy: -186.655135 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -471.036635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.036635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.036635 (E_RNA) where: Base-Base interactions energy: -292.664 where: short stacking energy: -138.530 Base-Backbone interact. energy: 0.577 local terms energy: -180.325101 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -458.246204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.246204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.246204 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.964 local terms energy: -186.622973 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -260.998560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.998560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.998560 (E_RNA) where: Base-Base interactions energy: -117.165 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.540 local terms energy: -143.293277 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -4.626 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -268.501815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.501815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.501815 (E_RNA) where: Base-Base interactions energy: -134.173 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.144 local terms energy: -134.185505 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -11.616 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -201.501857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.501857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.501857 (E_RNA) where: Base-Base interactions energy: -59.260 where: short stacking energy: -56.825 Base-Backbone interact. energy: -0.218 local terms energy: -142.358166 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -187.593094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.593094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.593094 (E_RNA) where: Base-Base interactions energy: -58.558 where: short stacking energy: -46.841 Base-Backbone interact. energy: 1.694 local terms energy: -130.885495 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -172.798586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.798586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.798586 (E_RNA) where: Base-Base interactions energy: -57.731 where: short stacking energy: -48.132 Base-Backbone interact. energy: 0.960 local terms energy: -117.103939 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -158.541623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.541623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.541623 (E_RNA) where: Base-Base interactions energy: -49.291 where: short stacking energy: -46.902 Base-Backbone interact. energy: -1.452 local terms energy: -108.352232 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: 8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -154.072969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.072969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.072969 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -24.541 Base-Backbone interact. energy: 0.130 local terms energy: -127.113189 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -528.167391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.167391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167391 (E_RNA) where: Base-Base interactions energy: -333.330 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.744 local terms energy: -195.665942 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -34.621 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: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -478.979609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.979609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979609 (E_RNA) where: Base-Base interactions energy: -293.808 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.261 local terms energy: -184.910383 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -30.697 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -429.754552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.754552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.754552 (E_RNA) where: Base-Base interactions energy: -267.170 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.029 local terms energy: -162.556302 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -273.773652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.773652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.773652 (E_RNA) where: Base-Base interactions energy: -123.295 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.390 local terms energy: -150.087860 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -268.200544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.200544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.200544 (E_RNA) where: Base-Base interactions energy: -143.886 where: short stacking energy: -103.453 Base-Backbone interact. energy: 1.611 local terms energy: -126.448157 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -198.478102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.478102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.478102 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -51.866 Base-Backbone interact. energy: 0.430 local terms energy: -141.694597 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -183.194455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.194455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.194455 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -41.882 Base-Backbone interact. energy: -0.339 local terms energy: -131.093683 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -25.615 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -179.009371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.009371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.009371 (E_RNA) where: Base-Base interactions energy: -44.380 where: short stacking energy: -44.480 Base-Backbone interact. energy: 3.219 local terms energy: -137.847949 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: 2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -154.030015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.030015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.030015 (E_RNA) where: Base-Base interactions energy: -23.980 where: short stacking energy: -14.930 Base-Backbone interact. energy: -0.228 local terms energy: -130.872977 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: 10.810 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -149.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.894204 (E_RNA) where: Base-Base interactions energy: -30.965 where: short stacking energy: -22.668 Base-Backbone interact. energy: -0.470 local terms energy: -120.804687 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: 6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -554.178614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178614 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -157.563 Base-Backbone interact. energy: 0.275 local terms energy: -194.775667 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -494.076823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.076823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076823 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -129.931 Base-Backbone interact. energy: 2.766 local terms energy: -179.735152 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -23.786 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -458.391128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.391128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.391128 (E_RNA) where: Base-Base interactions energy: -294.430 where: short stacking energy: -127.702 Base-Backbone interact. energy: 0.686 local terms energy: -165.183894 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -237.833480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.833480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.833480 (E_RNA) where: Base-Base interactions energy: -79.694 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.406 local terms energy: -157.733808 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -265.297986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.297986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.297986 (E_RNA) where: Base-Base interactions energy: -118.410 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.282 local terms energy: -149.478218 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -199.325902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.325902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.325902 (E_RNA) where: Base-Base interactions energy: -49.679 where: short stacking energy: -47.121 Base-Backbone interact. energy: -0.422 local terms energy: -149.225025 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -8.019 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -184.286872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.286872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.286872 (E_RNA) where: Base-Base interactions energy: -62.201 where: short stacking energy: -57.123 Base-Backbone interact. energy: 3.055 local terms energy: -126.786896 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.750 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: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -178.471057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.471057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.471057 (E_RNA) where: Base-Base interactions energy: -55.048 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.423 local terms energy: -123.097596 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -181.789830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.789830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.789830 (E_RNA) where: Base-Base interactions energy: -59.521 where: short stacking energy: -49.762 Base-Backbone interact. energy: 0.525 local terms energy: -122.994958 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -149.810886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.810886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.810886 (E_RNA) where: Base-Base interactions energy: -43.497 where: short stacking energy: -31.345 Base-Backbone interact. energy: -0.993 local terms energy: -105.321165 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: 10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -555.567397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567397 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.683 local terms energy: -197.858039 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -480.773338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.773338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773338 (E_RNA) where: Base-Base interactions energy: -299.192 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.333 local terms energy: -181.353571 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -447.214879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.214879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.214879 (E_RNA) where: Base-Base interactions energy: -279.358 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.291 local terms energy: -167.742381 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -261.822317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.822317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.822317 (E_RNA) where: Base-Base interactions energy: -114.908 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.369 local terms energy: -146.545073 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -25.787 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -243.425584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.425584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.425584 (E_RNA) where: Base-Base interactions energy: -86.779 where: short stacking energy: -63.549 Base-Backbone interact. energy: 0.475 local terms energy: -157.121166 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -233.364156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.364156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.364156 (E_RNA) where: Base-Base interactions energy: -99.161 where: short stacking energy: -46.872 Base-Backbone interact. energy: 5.562 local terms energy: -140.406719 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -179.388193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.388193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.388193 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.477 local terms energy: -137.781815 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -165.520653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.520653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.520653 (E_RNA) where: Base-Base interactions energy: -56.385 where: short stacking energy: -53.252 Base-Backbone interact. energy: 0.886 local terms energy: -116.705687 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -179.905514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.905514 (E_RNA) where: Base-Base interactions energy: -58.953 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.432 local terms energy: -120.723886 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -161.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.649937 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -46.358 Base-Backbone interact. energy: -0.521 local terms energy: -114.563480 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: 6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -549.088501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.088501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088501 (E_RNA) where: Base-Base interactions energy: -346.987 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.862 local terms energy: -201.239877 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -41.225 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -463.809160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809160 (E_RNA) where: Base-Base interactions energy: -280.168 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.173 local terms energy: -183.468518 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -459.277442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.277442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.277442 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -113.634 Base-Backbone interact. energy: 0.028 local terms energy: -181.612263 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -24.231 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -277.438768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.438768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.438768 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -71.386 Base-Backbone interact. energy: -1.541 local terms energy: -159.272396 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -208.015963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.015963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015963 (E_RNA) where: Base-Base interactions energy: -67.052 where: short stacking energy: -50.287 Base-Backbone interact. energy: -0.474 local terms energy: -140.592972 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: 3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -203.339111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.339111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.339111 (E_RNA) where: Base-Base interactions energy: -64.482 where: short stacking energy: -64.305 Base-Backbone interact. energy: 0.057 local terms energy: -141.621657 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -181.865313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.865313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.865313 (E_RNA) where: Base-Base interactions energy: -51.510 where: short stacking energy: -38.572 Base-Backbone interact. energy: 0.077 local terms energy: -130.712211 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -187.666566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.666566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.666566 (E_RNA) where: Base-Base interactions energy: -62.308 where: short stacking energy: -61.003 Base-Backbone interact. energy: -0.336 local terms energy: -125.585667 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -172.169019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.169019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.169019 (E_RNA) where: Base-Base interactions energy: -63.658 where: short stacking energy: -52.422 Base-Backbone interact. energy: -0.491 local terms energy: -108.019832 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -155.567622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.567622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.567622 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -36.655 Base-Backbone interact. energy: 1.131 local terms energy: -118.620207 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: 8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -558.134421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134421 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.673 local terms energy: -194.431600 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -524.492607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492607 (E_RNA) where: Base-Base interactions energy: -335.495 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.420 local terms energy: -188.577887 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -466.559990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.559990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559990 (E_RNA) where: Base-Base interactions energy: -293.568 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.214 local terms energy: -172.778119 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -306.529665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.529665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.529665 (E_RNA) where: Base-Base interactions energy: -153.486 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.091 local terms energy: -152.953148 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -234.977213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.977213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.977213 (E_RNA) where: Base-Base interactions energy: -104.632 where: short stacking energy: -75.900 Base-Backbone interact. energy: 0.427 local terms energy: -135.904865 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -191.419106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.419106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.419106 (E_RNA) where: Base-Base interactions energy: -67.930 where: short stacking energy: -41.712 Base-Backbone interact. energy: -0.055 local terms energy: -123.434460 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -185.180645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.180645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.180645 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -46.866 Base-Backbone interact. energy: -0.893 local terms energy: -127.107793 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -153.307120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.307120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.307120 (E_RNA) where: Base-Base interactions energy: -26.630 where: short stacking energy: -24.049 Base-Backbone interact. energy: -0.371 local terms energy: -126.306271 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: 7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -165.849502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.849502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.849502 (E_RNA) where: Base-Base interactions energy: -45.187 where: short stacking energy: -38.619 Base-Backbone interact. energy: -0.161 local terms energy: -120.500710 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: 6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -148.277950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.277950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.277950 (E_RNA) where: Base-Base interactions energy: -37.674 where: short stacking energy: -32.967 Base-Backbone interact. energy: 0.507 local terms energy: -111.972980 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: 6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -550.363671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.363671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363671 (E_RNA) where: Base-Base interactions energy: -344.085 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.636 local terms energy: -205.642943 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -46.813 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -479.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.567175 (E_RNA) where: Base-Base interactions energy: -295.446 where: short stacking energy: -138.037 Base-Backbone interact. energy: -0.948 local terms energy: -183.172911 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -471.876490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.876490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.876490 (E_RNA) where: Base-Base interactions energy: -292.081 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.050 local terms energy: -180.093420 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -277.715369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.715369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.715369 (E_RNA) where: Base-Base interactions energy: -133.327 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.370 local terms energy: -144.017755 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -259.770301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.770301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.770301 (E_RNA) where: Base-Base interactions energy: -106.353 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.626 local terms energy: -152.871480 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -188.683351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.683351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.683351 (E_RNA) where: Base-Base interactions energy: -51.970 where: short stacking energy: -37.264 Base-Backbone interact. energy: -0.518 local terms energy: -136.195346 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -183.802072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.802072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.802072 (E_RNA) where: Base-Base interactions energy: -67.144 where: short stacking energy: -56.991 Base-Backbone interact. energy: -0.579 local terms energy: -116.078923 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -200.460019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.460019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.460019 (E_RNA) where: Base-Base interactions energy: -70.721 where: short stacking energy: -34.785 Base-Backbone interact. energy: 0.845 local terms energy: -130.583618 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -159.997055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.997055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.997055 (E_RNA) where: Base-Base interactions energy: -46.621 where: short stacking energy: -44.819 Base-Backbone interact. energy: -0.353 local terms energy: -113.803930 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -155.026141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.026141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.026141 (E_RNA) where: Base-Base interactions energy: -53.788 where: short stacking energy: -39.966 Base-Backbone interact. energy: 1.466 local terms energy: -102.704223 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: 12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -546.964953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.964953 (E_RNA) where: Base-Base interactions energy: -339.766 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.804 local terms energy: -206.394995 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -46.752 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -472.300079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.300079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300079 (E_RNA) where: Base-Base interactions energy: -286.410 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.550 local terms energy: -186.855374 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -455.198301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.198301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.198301 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.341 local terms energy: -181.986836 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -274.951466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.951466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.951466 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -91.657 Base-Backbone interact. energy: 1.136 local terms energy: -143.910787 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -210.972690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.972690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.972690 (E_RNA) where: Base-Base interactions energy: -72.719 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.355 local terms energy: -137.898397 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -203.279505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.279505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.279505 (E_RNA) where: Base-Base interactions energy: -64.142 where: short stacking energy: -50.072 Base-Backbone interact. energy: 4.996 local terms energy: -147.690887 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -195.986348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.986348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.986348 (E_RNA) where: Base-Base interactions energy: -65.291 where: short stacking energy: -42.509 Base-Backbone interact. energy: -0.441 local terms energy: -130.253732 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -174.356219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.356219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.356219 (E_RNA) where: Base-Base interactions energy: -51.737 where: short stacking energy: -36.301 Base-Backbone interact. energy: -0.212 local terms energy: -124.249492 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -0.316 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -156.076575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.076575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.076575 (E_RNA) where: Base-Base interactions energy: -33.262 where: short stacking energy: -33.262 Base-Backbone interact. energy: -1.535 local terms energy: -121.443444 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -147.928894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.928894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.928894 (E_RNA) where: Base-Base interactions energy: -46.879 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.170 local terms energy: -101.162933 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: 15.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -539.906950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906950 (E_RNA) where: Base-Base interactions energy: -337.952 where: short stacking energy: -158.535 Base-Backbone interact. energy: 0.561 local terms energy: -202.516304 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -48.075 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -460.822816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.822816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.822816 (E_RNA) where: Base-Base interactions energy: -280.698 where: short stacking energy: -134.552 Base-Backbone interact. energy: 0.441 local terms energy: -180.706671 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -30.583 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: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -447.702716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.702716 (E_RNA) where: Base-Base interactions energy: -276.987 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.302 local terms energy: -170.413948 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -282.108309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.108309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.108309 (E_RNA) where: Base-Base interactions energy: -125.149 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.194 local terms energy: -157.513051 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -193.892091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.892091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.892091 (E_RNA) where: Base-Base interactions energy: -60.076 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.699 local terms energy: -133.116437 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -182.851805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.851805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.851805 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -39.403 Base-Backbone interact. energy: 0.469 local terms energy: -131.614030 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: 4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -178.935777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.935777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.935777 (E_RNA) where: Base-Base interactions energy: -56.510 where: short stacking energy: -48.520 Base-Backbone interact. energy: 0.105 local terms energy: -123.486248 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: 3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -170.683004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.683004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.683004 (E_RNA) where: Base-Base interactions energy: -51.291 where: short stacking energy: -45.731 Base-Backbone interact. energy: -0.946 local terms energy: -120.525909 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -163.473664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.473664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.473664 (E_RNA) where: Base-Base interactions energy: -45.885 where: short stacking energy: -35.062 Base-Backbone interact. energy: -1.508 local terms energy: -116.080194 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: 6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -142.876077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.876077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.876077 (E_RNA) where: Base-Base interactions energy: -34.561 where: short stacking energy: -33.464 Base-Backbone interact. energy: 1.558 local terms energy: -110.355504 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -15.590 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: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -510.626253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626253 (E_RNA) where: Base-Base interactions energy: -329.592 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.110 local terms energy: -181.219650 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -496.714120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.714120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714120 (E_RNA) where: Base-Base interactions energy: -310.129 where: short stacking energy: -151.630 Base-Backbone interact. energy: 0.278 local terms energy: -186.863052 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -449.402134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.402134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.402134 (E_RNA) where: Base-Base interactions energy: -271.886 where: short stacking energy: -121.390 Base-Backbone interact. energy: 0.001 local terms energy: -177.517302 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -297.408149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.408149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.408149 (E_RNA) where: Base-Base interactions energy: -148.049 where: short stacking energy: -93.112 Base-Backbone interact. energy: -0.082 local terms energy: -149.909900 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -217.069946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.069946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.069946 (E_RNA) where: Base-Base interactions energy: -81.721 where: short stacking energy: -65.755 Base-Backbone interact. energy: -0.334 local terms energy: -135.720572 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -211.653566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.653566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.653566 (E_RNA) where: Base-Base interactions energy: -73.801 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.278 local terms energy: -137.574790 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -188.137004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.137004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.137004 (E_RNA) where: Base-Base interactions energy: -63.485 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.204 local terms energy: -129.231555 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.783 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -178.366846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.366846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.366846 (E_RNA) where: Base-Base interactions energy: -47.556 where: short stacking energy: -37.295 Base-Backbone interact. energy: -0.375 local terms energy: -130.789904 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: 7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -185.818699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.818699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.818699 (E_RNA) where: Base-Base interactions energy: -57.969 where: short stacking energy: -47.526 Base-Backbone interact. energy: 0.094 local terms energy: -131.474019 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -147.642922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.642922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.642922 (E_RNA) where: Base-Base interactions energy: -29.036 where: short stacking energy: -23.249 Base-Backbone interact. energy: 0.093 local terms energy: -119.106737 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: 10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -539.158359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158359 (E_RNA) where: Base-Base interactions energy: -332.457 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.170 local terms energy: -206.531371 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -459.018528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.018528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.018528 (E_RNA) where: Base-Base interactions energy: -277.482 where: short stacking energy: -121.096 Base-Backbone interact. energy: -1.199 local terms energy: -180.337451 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -450.053890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.053890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.053890 (E_RNA) where: Base-Base interactions energy: -268.247 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.018 local terms energy: -181.788565 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -309.959937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.959937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.959937 (E_RNA) where: Base-Base interactions energy: -155.962 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.319 local terms energy: -153.678964 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -201.874723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.874723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.874723 (E_RNA) where: Base-Base interactions energy: -65.747 where: short stacking energy: -59.894 Base-Backbone interact. energy: -0.368 local terms energy: -135.760247 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -200.867946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.867946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.867946 (E_RNA) where: Base-Base interactions energy: -65.864 where: short stacking energy: -61.214 Base-Backbone interact. energy: 1.116 local terms energy: -136.119777 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -180.770915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.770915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.770915 (E_RNA) where: Base-Base interactions energy: -55.671 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.682 local terms energy: -124.417749 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: 4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -167.884596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.884596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.884596 (E_RNA) where: Base-Base interactions energy: -50.462 where: short stacking energy: -47.353 Base-Backbone interact. energy: 1.361 local terms energy: -118.783068 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: 5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -165.269201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.269201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.269201 (E_RNA) where: Base-Base interactions energy: -58.003 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.383 local terms energy: -106.882581 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -13.273 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -141.271466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.271466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.271466 (E_RNA) where: Base-Base interactions energy: -36.496 where: short stacking energy: -28.017 Base-Backbone interact. energy: 2.401 local terms energy: -107.176033 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: 5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -522.471355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471355 (E_RNA) where: Base-Base interactions energy: -302.098 where: short stacking energy: -144.974 Base-Backbone interact. energy: -1.415 local terms energy: -218.958540 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -46.224 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -479.589867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.589867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589867 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.158 local terms energy: -187.662914 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -27.181 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -464.769187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.769187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.769187 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.346 local terms energy: -188.920044 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -310.513905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.513905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.513905 (E_RNA) where: Base-Base interactions energy: -148.008 where: short stacking energy: -106.835 Base-Backbone interact. energy: 0.041 local terms energy: -162.546344 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -224.883589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.883589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.883589 (E_RNA) where: Base-Base interactions energy: -65.816 where: short stacking energy: -56.732 Base-Backbone interact. energy: 1.076 local terms energy: -160.710207 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -218.975702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.975702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.975702 (E_RNA) where: Base-Base interactions energy: -89.962 where: short stacking energy: -71.884 Base-Backbone interact. energy: 0.261 local terms energy: -130.001252 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -187.404297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.404297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.404297 (E_RNA) where: Base-Base interactions energy: -56.670 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.345 local terms energy: -130.831663 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -161.239955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.239955 (E_RNA) where: Base-Base interactions energy: -35.517 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.064 local terms energy: -127.191190 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: 1.788 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -162.154940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.154940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.154940 (E_RNA) where: Base-Base interactions energy: -31.357 where: short stacking energy: -23.688 Base-Backbone interact. energy: -0.604 local terms energy: -130.194650 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -157.970923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.970923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.970923 (E_RNA) where: Base-Base interactions energy: -43.776 where: short stacking energy: -38.319 Base-Backbone interact. energy: -0.593 local terms energy: -113.885697 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: 4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -542.550890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.550890 (E_RNA) where: Base-Base interactions energy: -329.055 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.815 local terms energy: -212.680692 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -467.229395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.229395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.229395 (E_RNA) where: Base-Base interactions energy: -300.219 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.234 local terms energy: -167.462567 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -451.223686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.223686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.223686 (E_RNA) where: Base-Base interactions energy: -277.777 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.059 local terms energy: -173.980140 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -308.374777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.374777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.374777 (E_RNA) where: Base-Base interactions energy: -159.837 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.460 local terms energy: -148.078325 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -4.086 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -237.108212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.108212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108212 (E_RNA) where: Base-Base interactions energy: -84.652 where: short stacking energy: -70.954 Base-Backbone interact. energy: 0.278 local terms energy: -154.727727 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -191.024945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.024945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.024945 (E_RNA) where: Base-Base interactions energy: -47.823 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.347 local terms energy: -142.854775 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: 4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -177.567483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.567483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.567483 (E_RNA) where: Base-Base interactions energy: -46.726 where: short stacking energy: -39.780 Base-Backbone interact. energy: 1.173 local terms energy: -132.410279 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -174.856545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.856545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.856545 (E_RNA) where: Base-Base interactions energy: -46.765 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.860 local terms energy: -127.231495 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: 3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -156.946260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.946260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.946260 (E_RNA) where: Base-Base interactions energy: -38.051 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.706 local terms energy: -118.189465 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -163.266374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.266374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.266374 (E_RNA) where: Base-Base interactions energy: -49.695 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.668 local terms energy: -112.903385 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -24.044 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -551.645798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.645798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645798 (E_RNA) where: Base-Base interactions energy: -344.246 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.085 local terms energy: -207.314501 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -40.239 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -503.317073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.317073 (E_RNA) where: Base-Base interactions energy: -305.103 where: short stacking energy: -153.562 Base-Backbone interact. energy: 0.041 local terms energy: -198.255519 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -442.929837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.929837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.929837 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -115.825 Base-Backbone interact. energy: 0.489 local terms energy: -181.913420 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -27.916 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -309.845637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.845637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.845637 (E_RNA) where: Base-Base interactions energy: -164.112 where: short stacking energy: -94.968 Base-Backbone interact. energy: 0.999 local terms energy: -148.151232 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -215.087731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.087731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.087731 (E_RNA) where: Base-Base interactions energy: -74.405 where: short stacking energy: -53.651 Base-Backbone interact. energy: -1.099 local terms energy: -140.040505 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -19.214 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: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -193.991164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.991164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991164 (E_RNA) where: Base-Base interactions energy: -57.706 where: short stacking energy: -58.806 Base-Backbone interact. energy: 0.371 local terms energy: -136.656283 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -177.746070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.746070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.746070 (E_RNA) where: Base-Base interactions energy: -60.805 where: short stacking energy: -47.281 Base-Backbone interact. energy: -0.524 local terms energy: -116.417802 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 7.162 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -176.414870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.414870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.414870 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -40.326 Base-Backbone interact. energy: 0.904 local terms energy: -132.185949 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -156.988292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.988292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.988292 (E_RNA) where: Base-Base interactions energy: -33.221 where: short stacking energy: -29.078 Base-Backbone interact. energy: 0.268 local terms energy: -124.035217 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -159.006761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.006761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.006761 (E_RNA) where: Base-Base interactions energy: -56.592 where: short stacking energy: -42.946 Base-Backbone interact. energy: 0.969 local terms energy: -103.383947 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -534.614837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.614837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614837 (E_RNA) where: Base-Base interactions energy: -324.206 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.343 local terms energy: -210.065641 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -35.888 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -501.342606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.342606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342606 (E_RNA) where: Base-Base interactions energy: -298.859 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.163 local terms energy: -202.320560 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -445.982241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.982241 (E_RNA) where: Base-Base interactions energy: -274.948 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.217 local terms energy: -170.817394 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -33.095 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: 298 Temperature: 1.050000 Total energy: -334.875389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.875389 (E_RNA) where: Base-Base interactions energy: -163.815 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.099 local terms energy: -171.241900 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -199.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.857704 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.398 local terms energy: -144.683483 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -197.847897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.847897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.847897 (E_RNA) where: Base-Base interactions energy: -63.952 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.628 local terms energy: -133.267840 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.079 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -190.131898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.131898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.131898 (E_RNA) where: Base-Base interactions energy: -59.350 where: short stacking energy: -54.840 Base-Backbone interact. energy: 1.562 local terms energy: -132.403094 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -186.041086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.041086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.041086 (E_RNA) where: Base-Base interactions energy: -56.682 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.366 local terms energy: -129.546279 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -155.048418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.048418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.048418 (E_RNA) where: Base-Base interactions energy: -47.835 where: short stacking energy: -47.465 Base-Backbone interact. energy: 0.212 local terms energy: -107.425715 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: 6.944 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -148.573364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.573364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.573364 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -33.967 Base-Backbone interact. energy: -0.492 local terms energy: -114.690664 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: 8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -546.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167641 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.149 local terms energy: -191.278794 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -492.235195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.235195 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.379 local terms energy: -191.127053 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -24.987 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -453.576042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.576042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.576042 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -130.843 Base-Backbone interact. energy: 0.121 local terms energy: -178.529832 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -324.039071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.039071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.039071 (E_RNA) where: Base-Base interactions energy: -164.375 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.647 local terms energy: -159.016677 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -225.983064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.983064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.983064 (E_RNA) where: Base-Base interactions energy: -83.300 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.268 local terms energy: -142.415207 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -205.092655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.092655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.092655 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -49.697 Base-Backbone interact. energy: -0.801 local terms energy: -152.629928 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -7.528 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -181.442979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.442979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.442979 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -58.899 Base-Backbone interact. energy: -0.764 local terms energy: -113.578106 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -181.234123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.234123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.234123 (E_RNA) where: Base-Base interactions energy: -42.584 where: short stacking energy: -41.380 Base-Backbone interact. energy: 0.064 local terms energy: -139.087499 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: 2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -153.644147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.644147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.644147 (E_RNA) where: Base-Base interactions energy: -44.160 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.081 local terms energy: -111.026429 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -142.303811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.303811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.303811 (E_RNA) where: Base-Base interactions energy: -43.108 where: short stacking energy: -42.307 Base-Backbone interact. energy: 0.995 local terms energy: -100.190799 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: 0.044 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -547.757631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.757631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.757631 (E_RNA) where: Base-Base interactions energy: -337.024 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.029 local terms energy: -210.769476 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -519.087731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.087731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.087731 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.127 local terms energy: -192.736999 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -443.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.797503 (E_RNA) where: Base-Base interactions energy: -279.514 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.769 local terms energy: -163.514492 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -338.284973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.284973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.284973 (E_RNA) where: Base-Base interactions energy: -177.216 where: short stacking energy: -109.233 Base-Backbone interact. energy: 0.724 local terms energy: -161.792804 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -206.969971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969971 (E_RNA) where: Base-Base interactions energy: -58.949 where: short stacking energy: -53.777 Base-Backbone interact. energy: 0.145 local terms energy: -148.419499 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -197.222386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.222386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.222386 (E_RNA) where: Base-Base interactions energy: -53.229 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.288 local terms energy: -143.704656 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -170.347862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.347862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.347862 (E_RNA) where: Base-Base interactions energy: -38.209 where: short stacking energy: -38.309 Base-Backbone interact. energy: -0.266 local terms energy: -131.872493 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: 7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -173.184179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.184179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.184179 (E_RNA) where: Base-Base interactions energy: -54.649 where: short stacking energy: -51.036 Base-Backbone interact. energy: 1.367 local terms energy: -121.343178 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: 0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -157.774647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.774647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.774647 (E_RNA) where: Base-Base interactions energy: -27.180 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.332 local terms energy: -130.403325 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: 1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -147.325413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.325413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.325413 (E_RNA) where: Base-Base interactions energy: -43.029 where: short stacking energy: -42.952 Base-Backbone interact. energy: 0.980 local terms energy: -105.276477 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: 10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -524.674032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.674032 (E_RNA) where: Base-Base interactions energy: -321.897 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.812 local terms energy: -202.302248 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -469.013074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.013074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.013074 (E_RNA) where: Base-Base interactions energy: -291.690 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.340 local terms energy: -176.983284 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -27.698 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -433.813514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.813514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.813514 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.561 local terms energy: -171.381295 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -329.065263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.065263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.065263 (E_RNA) where: Base-Base interactions energy: -169.563 where: short stacking energy: -87.884 Base-Backbone interact. energy: -0.099 local terms energy: -159.403666 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -245.145215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.145215 (E_RNA) where: Base-Base interactions energy: -104.671 where: short stacking energy: -68.777 Base-Backbone interact. energy: -0.983 local terms energy: -139.491119 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: 2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -210.847340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.847340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.847340 (E_RNA) where: Base-Base interactions energy: -76.810 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.172 local terms energy: -136.357471 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -183.486724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.486724 (E_RNA) where: Base-Base interactions energy: -57.876 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.201 local terms energy: -125.410215 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -179.879211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.879211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.879211 (E_RNA) where: Base-Base interactions energy: -54.109 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.171 local terms energy: -126.106233 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -161.184047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.184047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.184047 (E_RNA) where: Base-Base interactions energy: -38.799 where: short stacking energy: -37.676 Base-Backbone interact. energy: -0.131 local terms energy: -122.254261 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: 7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -162.041883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.041883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.041883 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -34.888 Base-Backbone interact. energy: -0.449 local terms energy: -112.408251 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: 10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -512.422387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.422387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422387 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.140 local terms energy: -179.566679 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -33.432 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -444.124323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.124323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.124323 (E_RNA) where: Base-Base interactions energy: -276.534 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.684 local terms energy: -166.906592 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -452.773794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.773794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773794 (E_RNA) where: Base-Base interactions energy: -267.527 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.271 local terms energy: -185.203616 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -309.871068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.871068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871068 (E_RNA) where: Base-Base interactions energy: -173.979 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.303 local terms energy: -135.589143 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -239.620569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.620569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.620569 (E_RNA) where: Base-Base interactions energy: -83.304 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.328 local terms energy: -155.988347 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -7.476 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: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -191.264556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.264556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.264556 (E_RNA) where: Base-Base interactions energy: -55.218 where: short stacking energy: -53.816 Base-Backbone interact. energy: -0.629 local terms energy: -135.417006 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: 3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -170.693852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.693852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.693852 (E_RNA) where: Base-Base interactions energy: -44.273 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.262 local terms energy: -126.683603 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.912 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: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -169.396201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.396201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.396201 (E_RNA) where: Base-Base interactions energy: -55.799 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.222 local terms energy: -113.693873 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -158.787465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.787465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.787465 (E_RNA) where: Base-Base interactions energy: -51.508 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.097 local terms energy: -107.905061 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: 1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -150.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.258584 (E_RNA) where: Base-Base interactions energy: -33.019 where: short stacking energy: -33.019 Base-Backbone interact. energy: -1.463 local terms energy: -118.603547 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -486.369889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.369889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.369889 (E_RNA) where: Base-Base interactions energy: -301.210 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.844 local terms energy: -184.316389 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -467.198382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.198382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.198382 (E_RNA) where: Base-Base interactions energy: -283.202 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.437 local terms energy: -183.559500 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -451.440007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.440007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.440007 (E_RNA) where: Base-Base interactions energy: -273.006 where: short stacking energy: -126.040 Base-Backbone interact. energy: 2.703 local terms energy: -185.125036 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -331.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.140097 (E_RNA) where: Base-Base interactions energy: -175.002 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.303 local terms energy: -157.882757 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -10.114 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: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -271.832578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.832578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.832578 (E_RNA) where: Base-Base interactions energy: -116.689 where: short stacking energy: -79.620 Base-Backbone interact. energy: 0.868 local terms energy: -156.011544 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -213.289789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.289789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.289789 (E_RNA) where: Base-Base interactions energy: -67.550 where: short stacking energy: -55.372 Base-Backbone interact. energy: -1.502 local terms energy: -144.238170 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -178.244592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.244592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.244592 (E_RNA) where: Base-Base interactions energy: -59.513 where: short stacking energy: -59.836 Base-Backbone interact. energy: 1.159 local terms energy: -119.890212 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -177.412263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.412263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.412263 (E_RNA) where: Base-Base interactions energy: -46.144 where: short stacking energy: -40.226 Base-Backbone interact. energy: 0.451 local terms energy: -131.719124 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: 7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -158.112711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.112711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.112711 (E_RNA) where: Base-Base interactions energy: -59.954 where: short stacking energy: -35.540 Base-Backbone interact. energy: -1.650 local terms energy: -96.613657 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: 10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -156.143435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.143435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.143435 (E_RNA) where: Base-Base interactions energy: -37.910 where: short stacking energy: -33.286 Base-Backbone interact. energy: -0.766 local terms energy: -117.732516 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: 9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -508.283519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.283519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.283519 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.119 local terms energy: -192.626751 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -26.691 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: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -475.301838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.301838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301838 (E_RNA) where: Base-Base interactions energy: -288.591 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.034 local terms energy: -186.695986 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -430.225933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.225933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.225933 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -129.340 Base-Backbone interact. energy: 0.983 local terms energy: -168.402723 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -349.923586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.923586 (E_RNA) where: Base-Base interactions energy: -190.284 where: short stacking energy: -94.889 Base-Backbone interact. energy: 3.529 local terms energy: -163.167945 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -235.380875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.380875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.380875 (E_RNA) where: Base-Base interactions energy: -98.069 where: short stacking energy: -64.591 Base-Backbone interact. energy: -0.171 local terms energy: -140.743028 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -189.418341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.418341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.418341 (E_RNA) where: Base-Base interactions energy: -48.615 where: short stacking energy: -44.101 Base-Backbone interact. energy: -0.960 local terms energy: -141.618332 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: 5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -188.727653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.727653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.727653 (E_RNA) where: Base-Base interactions energy: -64.489 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.586 local terms energy: -123.652685 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -8.767 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -178.492328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.492328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.492328 (E_RNA) where: Base-Base interactions energy: -51.969 where: short stacking energy: -47.729 Base-Backbone interact. energy: 2.944 local terms energy: -132.015211 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: 0.803 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -149.545366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.545366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.545366 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -38.243 Base-Backbone interact. energy: -0.182 local terms energy: -114.661493 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: 4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -158.657298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.657298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.657298 (E_RNA) where: Base-Base interactions energy: -49.467 where: short stacking energy: -33.641 Base-Backbone interact. energy: -1.063 local terms energy: -108.127000 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: 14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -514.926867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.926867 (E_RNA) where: Base-Base interactions energy: -330.693 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.238 local terms energy: -186.362314 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -455.905085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.905085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.905085 (E_RNA) where: Base-Base interactions energy: -267.583 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.339 local terms energy: -188.301043 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -435.677250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.677250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.677250 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.656 local terms energy: -179.634919 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -354.463379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.463379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.463379 (E_RNA) where: Base-Base interactions energy: -192.768 where: short stacking energy: -88.509 Base-Backbone interact. energy: 0.450 local terms energy: -162.145642 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -235.784871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.784871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.784871 (E_RNA) where: Base-Base interactions energy: -88.788 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.156 local terms energy: -146.841578 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -203.160885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.160885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.160885 (E_RNA) where: Base-Base interactions energy: -73.232 where: short stacking energy: -57.770 Base-Backbone interact. energy: 5.949 local terms energy: -135.877864 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -200.883355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.883355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.883355 (E_RNA) where: Base-Base interactions energy: -72.526 where: short stacking energy: -41.214 Base-Backbone interact. energy: -0.217 local terms energy: -128.140592 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -184.907899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.907899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.907899 (E_RNA) where: Base-Base interactions energy: -75.945 where: short stacking energy: -50.342 Base-Backbone interact. energy: 7.084 local terms energy: -116.046739 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: 8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -168.461306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.461306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.461306 (E_RNA) where: Base-Base interactions energy: -52.460 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.107 local terms energy: -116.271380 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -151.757605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.757605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.757605 (E_RNA) where: Base-Base interactions energy: -42.626 where: short stacking energy: -41.315 Base-Backbone interact. energy: 0.834 local terms energy: -109.965789 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: 5.708 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -534.097778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.097778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097778 (E_RNA) where: Base-Base interactions energy: -340.196 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.160 local terms energy: -193.742473 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -488.193842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.193842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.193842 (E_RNA) where: Base-Base interactions energy: -284.947 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.273 local terms energy: -203.071891 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -33.138 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -433.477688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.477688 (E_RNA) where: Base-Base interactions energy: -265.595 where: short stacking energy: -126.138 Base-Backbone interact. energy: -0.313 local terms energy: -167.931998 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -372.914763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.914763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.914763 (E_RNA) where: Base-Base interactions energy: -216.745 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.409 local terms energy: -156.176456 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -272.752686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.752686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.752686 (E_RNA) where: Base-Base interactions energy: -119.215 where: short stacking energy: -85.487 Base-Backbone interact. energy: 0.112 local terms energy: -153.649881 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -199.522547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.522547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.522547 (E_RNA) where: Base-Base interactions energy: -56.533 where: short stacking energy: -53.133 Base-Backbone interact. energy: -0.001 local terms energy: -142.991783 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -201.572329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.572329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.572329 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -45.545 Base-Backbone interact. energy: -0.103 local terms energy: -137.295088 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -21.773 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -175.141448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.141448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.141448 (E_RNA) where: Base-Base interactions energy: -53.440 where: short stacking energy: -38.320 Base-Backbone interact. energy: 2.003 local terms energy: -123.704737 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: 7.459 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -155.329925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.329925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.329925 (E_RNA) where: Base-Base interactions energy: -43.480 where: short stacking energy: -31.178 Base-Backbone interact. energy: 0.691 local terms energy: -112.540759 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -152.097549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.097549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.097549 (E_RNA) where: Base-Base interactions energy: -34.520 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.440 local terms energy: -117.770060 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: 3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -531.127745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127745 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -140.575 Base-Backbone interact. energy: -2.997 local terms energy: -191.764683 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -451.769025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.769025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.769025 (E_RNA) where: Base-Base interactions energy: -281.256 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.436 local terms energy: -170.130011 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -420.679704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.679704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.679704 (E_RNA) where: Base-Base interactions energy: -273.497 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.252 local terms energy: -146.930866 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -18.587 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -371.358221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.358221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.358221 (E_RNA) where: Base-Base interactions energy: -213.619 where: short stacking energy: -95.436 Base-Backbone interact. energy: 1.474 local terms energy: -161.186880 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -275.880629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.880629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.880629 (E_RNA) where: Base-Base interactions energy: -123.247 where: short stacking energy: -78.018 Base-Backbone interact. energy: -0.112 local terms energy: -152.521780 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -192.207880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.207880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.207880 (E_RNA) where: Base-Base interactions energy: -73.896 where: short stacking energy: -56.403 Base-Backbone interact. energy: -0.788 local terms energy: -117.918343 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -183.556834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.556834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.556834 (E_RNA) where: Base-Base interactions energy: -52.698 where: short stacking energy: -47.534 Base-Backbone interact. energy: -1.416 local terms energy: -129.443159 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: 5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -188.554559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.554559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.554559 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -49.894 Base-Backbone interact. energy: -1.040 local terms energy: -122.529802 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -182.927451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.927451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.927451 (E_RNA) where: Base-Base interactions energy: -62.943 where: short stacking energy: -51.694 Base-Backbone interact. energy: -0.097 local terms energy: -119.886824 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -168.324975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.324975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.324975 (E_RNA) where: Base-Base interactions energy: -45.390 where: short stacking energy: -45.390 Base-Backbone interact. energy: -0.107 local terms energy: -122.828603 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -538.212536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.212536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.212536 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.067 local terms energy: -198.403564 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -34.123 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: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -459.202337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.202337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.202337 (E_RNA) where: Base-Base interactions energy: -275.948 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.181 local terms energy: -183.073391 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -30.809 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -425.926587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.926587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.926587 (E_RNA) where: Base-Base interactions energy: -258.195 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.231 local terms energy: -167.768423 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -389.507097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.507097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.507097 (E_RNA) where: Base-Base interactions energy: -223.754 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.059 local terms energy: -165.780003 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -202.518254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.518254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.518254 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -63.123 Base-Backbone interact. energy: 0.504 local terms energy: -137.429455 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -236.436016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.436016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.436016 (E_RNA) where: Base-Base interactions energy: -100.084 where: short stacking energy: -68.826 Base-Backbone interact. energy: 0.207 local terms energy: -136.559334 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -183.148372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.148372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.148372 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -34.449 Base-Backbone interact. energy: 0.096 local terms energy: -133.973480 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -171.853108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.853108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.853108 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -42.575 Base-Backbone interact. energy: -0.005 local terms energy: -127.454636 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -162.199547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.199547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.199547 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.388 local terms energy: -114.550593 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -141.270293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.270293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.270293 (E_RNA) where: Base-Base interactions energy: -29.383 where: short stacking energy: -29.383 Base-Backbone interact. energy: 1.182 local terms energy: -113.069213 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -536.473376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.473376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473376 (E_RNA) where: Base-Base interactions energy: -347.655 where: short stacking energy: -158.549 Base-Backbone interact. energy: 0.567 local terms energy: -189.384973 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -35.808 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -453.113452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.113452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.113452 (E_RNA) where: Base-Base interactions energy: -276.968 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.419 local terms energy: -177.030196 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -452.047116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.047116 (E_RNA) where: Base-Base interactions energy: -270.221 where: short stacking energy: -131.187 Base-Backbone interact. energy: -0.114 local terms energy: -183.627286 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -382.627520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.627520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.627520 (E_RNA) where: Base-Base interactions energy: -231.271 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.444 local terms energy: -150.912386 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -213.392458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.392458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.392458 (E_RNA) where: Base-Base interactions energy: -71.168 where: short stacking energy: -61.226 Base-Backbone interact. energy: 0.059 local terms energy: -146.028482 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -219.109776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.109776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.109776 (E_RNA) where: Base-Base interactions energy: -73.459 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.166 local terms energy: -145.709860 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -217.087599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.087599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.087599 (E_RNA) where: Base-Base interactions energy: -95.444 where: short stacking energy: -57.348 Base-Backbone interact. energy: 0.580 local terms energy: -123.329573 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: 2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -191.851473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.851473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.851473 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.310 local terms energy: -146.063887 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -20.347 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -153.878739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.878739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.878739 (E_RNA) where: Base-Base interactions energy: -31.777 where: short stacking energy: -28.545 Base-Backbone interact. energy: -0.149 local terms energy: -121.952991 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -149.870797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.870797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.870797 (E_RNA) where: Base-Base interactions energy: -43.713 where: short stacking energy: -42.143 Base-Backbone interact. energy: -0.762 local terms energy: -106.157270 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: 10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -533.821466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821466 (E_RNA) where: Base-Base interactions energy: -335.299 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.326 local terms energy: -199.086128 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -29.576 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: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -460.911240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.911240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.911240 (E_RNA) where: Base-Base interactions energy: -292.215 where: short stacking energy: -129.113 Base-Backbone interact. energy: -1.391 local terms energy: -167.305596 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -28.803 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -449.212897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.212897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.212897 (E_RNA) where: Base-Base interactions energy: -277.211 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.079 local terms energy: -172.783598 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -378.548109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.548109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.548109 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -99.722 Base-Backbone interact. energy: -1.082 local terms energy: -149.521491 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -13.385 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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -222.705205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.705205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.705205 (E_RNA) where: Base-Base interactions energy: -79.002 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.630 local terms energy: -143.073138 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -187.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.214414 (E_RNA) where: Base-Base interactions energy: -54.227 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.319 local terms energy: -133.082714 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -190.729232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.729232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.729232 (E_RNA) where: Base-Base interactions energy: -47.702 where: short stacking energy: -43.162 Base-Backbone interact. energy: -0.314 local terms energy: -142.915903 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -176.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.085661 (E_RNA) where: Base-Base interactions energy: -45.561 where: short stacking energy: -41.437 Base-Backbone interact. energy: -0.509 local terms energy: -130.016106 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -24.495 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -162.065526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.065526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.065526 (E_RNA) where: Base-Base interactions energy: -43.540 where: short stacking energy: -40.132 Base-Backbone interact. energy: 2.560 local terms energy: -121.497583 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: 7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -154.168673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.168673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.168673 (E_RNA) where: Base-Base interactions energy: -37.706 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.584 local terms energy: -115.878947 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: 3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -551.726706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726706 (E_RNA) where: Base-Base interactions energy: -352.309 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.044 local terms energy: -200.990583 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -446.904679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.904679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.904679 (E_RNA) where: Base-Base interactions energy: -271.145 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.644 local terms energy: -175.423995 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -460.554021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.554021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.554021 (E_RNA) where: Base-Base interactions energy: -288.963 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.112 local terms energy: -171.479029 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.580 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -392.057865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.057865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.057865 (E_RNA) where: Base-Base interactions energy: -234.881 where: short stacking energy: -102.249 Base-Backbone interact. energy: -2.421 local terms energy: -154.756654 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -212.665416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.665416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.665416 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.777 local terms energy: -149.841675 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.006 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -199.406599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.406599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.406599 (E_RNA) where: Base-Base interactions energy: -63.207 where: short stacking energy: -56.600 Base-Backbone interact. energy: -0.590 local terms energy: -138.486601 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -183.556257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.556257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.556257 (E_RNA) where: Base-Base interactions energy: -57.148 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.559 local terms energy: -125.849006 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: 6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -175.160262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.160262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.160262 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.466 local terms energy: -126.869056 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: 2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -159.257934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.257934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.257934 (E_RNA) where: Base-Base interactions energy: -46.952 where: short stacking energy: -45.398 Base-Backbone interact. energy: -0.416 local terms energy: -111.890152 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: 5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -148.186565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.186565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.186565 (E_RNA) where: Base-Base interactions energy: -32.646 where: short stacking energy: -32.646 Base-Backbone interact. energy: 0.328 local terms energy: -115.868820 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: 8.606 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -529.141828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141828 (E_RNA) where: Base-Base interactions energy: -330.510 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.288 local terms energy: -198.343725 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -38.159 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -478.528483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.528483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.528483 (E_RNA) where: Base-Base interactions energy: -287.116 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.344 local terms energy: -191.068284 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -471.358113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.358113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358113 (E_RNA) where: Base-Base interactions energy: -273.047 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.462 local terms energy: -197.849767 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -34.125 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -404.188444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.188444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.188444 (E_RNA) where: Base-Base interactions energy: -228.989 where: short stacking energy: -99.112 Base-Backbone interact. energy: -0.224 local terms energy: -174.975750 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -213.369820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.369820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.369820 (E_RNA) where: Base-Base interactions energy: -78.112 where: short stacking energy: -67.545 Base-Backbone interact. energy: 1.201 local terms energy: -137.408244 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -198.008386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.008386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.008386 (E_RNA) where: Base-Base interactions energy: -71.576 where: short stacking energy: -52.712 Base-Backbone interact. energy: -1.307 local terms energy: -126.727734 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -14.637 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: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -191.034820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.034820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.034820 (E_RNA) where: Base-Base interactions energy: -63.524 where: short stacking energy: -59.500 Base-Backbone interact. energy: -0.439 local terms energy: -127.072398 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -165.524797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.524797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.524797 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -36.279 Base-Backbone interact. energy: -0.265 local terms energy: -121.057937 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: 3.067 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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -161.684428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.684428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.684428 (E_RNA) where: Base-Base interactions energy: -53.286 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.793 local terms energy: -107.605657 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: 8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -139.442402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.442402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.442402 (E_RNA) where: Base-Base interactions energy: -45.286 where: short stacking energy: -38.971 Base-Backbone interact. energy: -0.658 local terms energy: -93.738983 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: 10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -521.690454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.690454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.690454 (E_RNA) where: Base-Base interactions energy: -332.502 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.626 local terms energy: -189.860956 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -469.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.682783 (E_RNA) where: Base-Base interactions energy: -286.487 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.948 local terms energy: -182.247429 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -21.345 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -458.254458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.254458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.254458 (E_RNA) where: Base-Base interactions energy: -277.981 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.131 local terms energy: -180.142335 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -367.250284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.250284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.250284 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.260 local terms energy: -170.884645 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -212.557576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.557576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.557576 (E_RNA) where: Base-Base interactions energy: -55.804 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.517 local terms energy: -156.237242 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -193.162470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.162470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.162470 (E_RNA) where: Base-Base interactions energy: -59.173 where: short stacking energy: -46.967 Base-Backbone interact. energy: -1.151 local terms energy: -133.024543 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -188.514571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.514571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.514571 (E_RNA) where: Base-Base interactions energy: -61.788 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.073 local terms energy: -126.653368 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -181.881213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.881213 (E_RNA) where: Base-Base interactions energy: -55.569 where: short stacking energy: -46.618 Base-Backbone interact. energy: -0.546 local terms energy: -125.765559 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -176.964370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.964370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.964370 (E_RNA) where: Base-Base interactions energy: -56.078 where: short stacking energy: -50.602 Base-Backbone interact. energy: 1.465 local terms energy: -124.808157 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: 4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -155.260109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.260109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.260109 (E_RNA) where: Base-Base interactions energy: -33.602 where: short stacking energy: -33.702 Base-Backbone interact. energy: 0.065 local terms energy: -122.341403 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -533.621940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.621940 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.015 local terms energy: -187.547052 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -470.445700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.445700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.445700 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -124.075 Base-Backbone interact. energy: -0.750 local terms energy: -173.757629 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -26.428 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -446.377214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.377214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.377214 (E_RNA) where: Base-Base interactions energy: -265.796 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.491 local terms energy: -180.406971 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -296.443085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.443085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.443085 (E_RNA) where: Base-Base interactions energy: -143.873 where: short stacking energy: -73.901 Base-Backbone interact. energy: -0.323 local terms energy: -152.553227 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -234.470502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.470502 (E_RNA) where: Base-Base interactions energy: -78.573 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.102 local terms energy: -157.059122 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -200.789546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.789546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.789546 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -40.528 Base-Backbone interact. energy: -0.384 local terms energy: -139.516031 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -197.551099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.551099 (E_RNA) where: Base-Base interactions energy: -59.357 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.185 local terms energy: -138.009332 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -8.622 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -179.677169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.677169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.677169 (E_RNA) where: Base-Base interactions energy: -49.355 where: short stacking energy: -43.828 Base-Backbone interact. energy: 0.966 local terms energy: -131.288869 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: 2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -168.187833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.187833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.187833 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -38.324 Base-Backbone interact. energy: -0.830 local terms energy: -128.814210 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -12.345 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -151.066924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.066924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.066924 (E_RNA) where: Base-Base interactions energy: -41.875 where: short stacking energy: -41.095 Base-Backbone interact. energy: -0.042 local terms energy: -109.150515 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: 4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -550.608764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608764 (E_RNA) where: Base-Base interactions energy: -354.456 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.269 local terms energy: -196.840360 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -462.836409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.836409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.836409 (E_RNA) where: Base-Base interactions energy: -277.452 where: short stacking energy: -138.167 Base-Backbone interact. energy: 1.072 local terms energy: -186.456516 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -470.595301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.595301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.595301 (E_RNA) where: Base-Base interactions energy: -279.152 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.063 local terms energy: -194.595008 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -314.866636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.866636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.866636 (E_RNA) where: Base-Base interactions energy: -171.137 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.187 local terms energy: -143.542738 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -222.863637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.863637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.863637 (E_RNA) where: Base-Base interactions energy: -79.221 where: short stacking energy: -66.189 Base-Backbone interact. energy: -0.842 local terms energy: -142.800245 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -233.975563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.975563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.975563 (E_RNA) where: Base-Base interactions energy: -94.662 where: short stacking energy: -60.334 Base-Backbone interact. energy: -0.612 local terms energy: -138.825275 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -178.438774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.438774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.438774 (E_RNA) where: Base-Base interactions energy: -38.597 where: short stacking energy: -35.738 Base-Backbone interact. energy: 1.213 local terms energy: -142.685968 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: 3.067 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -171.550562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.550562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.550562 (E_RNA) where: Base-Base interactions energy: -41.549 where: short stacking energy: -41.549 Base-Backbone interact. energy: 1.999 local terms energy: -139.316633 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -169.371630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.371630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.371630 (E_RNA) where: Base-Base interactions energy: -48.945 where: short stacking energy: -48.945 Base-Backbone interact. energy: -0.771 local terms energy: -119.655384 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -165.411321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.411321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.411321 (E_RNA) where: Base-Base interactions energy: -60.068 where: short stacking energy: -51.797 Base-Backbone interact. energy: -1.369 local terms energy: -104.074990 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -546.620176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.620176 (E_RNA) where: Base-Base interactions energy: -351.109 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.327 local terms energy: -195.183963 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -463.474222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.474222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.474222 (E_RNA) where: Base-Base interactions energy: -271.900 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.311 local terms energy: -191.572534 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -454.068002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.068002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068002 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.085 local terms energy: -169.497430 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -37.324 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -336.213070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.213070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.213070 (E_RNA) where: Base-Base interactions energy: -186.325 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.321 local terms energy: -153.140271 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -227.634204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.634204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.634204 (E_RNA) where: Base-Base interactions energy: -89.222 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.284 local terms energy: -138.767266 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -203.121390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.121390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.121390 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -54.365 Base-Backbone interact. energy: -0.557 local terms energy: -137.572927 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -17.119 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: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -174.574924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.574924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.574924 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -41.511 Base-Backbone interact. energy: -1.679 local terms energy: -126.037572 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: 7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -181.142412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.142412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.142412 (E_RNA) where: Base-Base interactions energy: -56.858 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.218 local terms energy: -124.066644 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: 1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -164.368008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.368008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.368008 (E_RNA) where: Base-Base interactions energy: -46.465 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.527 local terms energy: -117.597769 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.649 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: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -145.365481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.365481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.365481 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -37.390 Base-Backbone interact. energy: 0.936 local terms energy: -106.096148 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: 9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -540.092598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092598 (E_RNA) where: Base-Base interactions energy: -351.119 where: short stacking energy: -164.963 Base-Backbone interact. energy: -1.297 local terms energy: -189.760202 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -532.021490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.021490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.021490 (E_RNA) where: Base-Base interactions energy: -338.349 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.308 local terms energy: -193.364044 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -443.064659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.064659 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.454 local terms energy: -177.372085 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -313.211917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.211917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.211917 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.226 local terms energy: -152.825638 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -237.251703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.251703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.251703 (E_RNA) where: Base-Base interactions energy: -97.625 where: short stacking energy: -63.272 Base-Backbone interact. energy: 0.594 local terms energy: -140.220237 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -185.818012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.818012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.818012 (E_RNA) where: Base-Base interactions energy: -55.768 where: short stacking energy: -45.344 Base-Backbone interact. energy: 0.552 local terms energy: -131.893418 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.355 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: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -183.739258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.739258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.739258 (E_RNA) where: Base-Base interactions energy: -52.975 where: short stacking energy: -50.791 Base-Backbone interact. energy: -0.911 local terms energy: -131.573686 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -170.480712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.480712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.480712 (E_RNA) where: Base-Base interactions energy: -49.562 where: short stacking energy: -41.490 Base-Backbone interact. energy: 2.261 local terms energy: -123.179720 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -4.966 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -147.172269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.172269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.172269 (E_RNA) where: Base-Base interactions energy: -33.833 where: short stacking energy: -30.834 Base-Backbone interact. energy: 3.261 local terms energy: -116.600286 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: 6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -160.643292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.643292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.643292 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -39.718 Base-Backbone interact. energy: 3.123 local terms energy: -120.504179 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -562.343430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.343430 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.811 local terms energy: -195.164497 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -518.461833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.461833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.461833 (E_RNA) where: Base-Base interactions energy: -317.705 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.614 local terms energy: -201.594320 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -457.538119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.538119 (E_RNA) where: Base-Base interactions energy: -281.696 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.214 local terms energy: -175.627818 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -28.163 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -315.883667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.883667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.883667 (E_RNA) where: Base-Base interactions energy: -166.146 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.448 local terms energy: -149.289869 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -202.904220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.904220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.904220 (E_RNA) where: Base-Base interactions energy: -60.345 where: short stacking energy: -54.291 Base-Backbone interact. energy: 0.577 local terms energy: -143.153352 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -188.063396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.063396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.063396 (E_RNA) where: Base-Base interactions energy: -54.334 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.099 local terms energy: -133.822541 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -169.269375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.269375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.269375 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.349 local terms energy: -129.676051 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: 7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -169.057208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.057208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.057208 (E_RNA) where: Base-Base interactions energy: -51.668 where: short stacking energy: -36.674 Base-Backbone interact. energy: 5.075 local terms energy: -124.351523 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -157.856444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.856444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.856444 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.443 local terms energy: -107.214161 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.421 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: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -157.909494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.909494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.909494 (E_RNA) where: Base-Base interactions energy: -50.620 where: short stacking energy: -50.620 Base-Backbone interact. energy: 0.837 local terms energy: -108.275407 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -549.184098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.184098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184098 (E_RNA) where: Base-Base interactions energy: -348.404 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.004 local terms energy: -200.775910 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -493.447629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.447629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.447629 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.047 local terms energy: -180.453304 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -34.562 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: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -452.840416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.840416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.840416 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.985 local terms energy: -191.659053 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -302.191732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.191732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.191732 (E_RNA) where: Base-Base interactions energy: -167.431 where: short stacking energy: -84.901 Base-Backbone interact. energy: -1.368 local terms energy: -133.392411 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -213.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.475019 (E_RNA) where: Base-Base interactions energy: -69.912 where: short stacking energy: -59.255 Base-Backbone interact. energy: -0.289 local terms energy: -143.313641 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -205.439431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.439431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.439431 (E_RNA) where: Base-Base interactions energy: -67.858 where: short stacking energy: -67.858 Base-Backbone interact. energy: 1.008 local terms energy: -138.589292 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -7.564 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -188.384656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.384656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.384656 (E_RNA) where: Base-Base interactions energy: -51.774 where: short stacking energy: -51.774 Base-Backbone interact. energy: 0.344 local terms energy: -136.954314 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -196.623521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.623521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.623521 (E_RNA) where: Base-Base interactions energy: -64.474 where: short stacking energy: -64.608 Base-Backbone interact. energy: 0.174 local terms energy: -135.085801 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -158.670738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.670738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.670738 (E_RNA) where: Base-Base interactions energy: -47.772 where: short stacking energy: -45.808 Base-Backbone interact. energy: 1.740 local terms energy: -115.519803 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -158.171147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.171147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.171147 (E_RNA) where: Base-Base interactions energy: -37.198 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.240 local terms energy: -121.761552 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -540.491000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.491000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491000 (E_RNA) where: Base-Base interactions energy: -340.843 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.002 local terms energy: -199.645302 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -484.274663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.274663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274663 (E_RNA) where: Base-Base interactions energy: -303.010 where: short stacking energy: -130.291 Base-Backbone interact. energy: -1.129 local terms energy: -181.097291 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -429.224444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.224444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.224444 (E_RNA) where: Base-Base interactions energy: -252.419 where: short stacking energy: -108.709 Base-Backbone interact. energy: -1.345 local terms energy: -177.316168 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -296.792702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.792702 (E_RNA) where: Base-Base interactions energy: -147.343 where: short stacking energy: -67.144 Base-Backbone interact. energy: 0.616 local terms energy: -150.066258 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -239.328876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.328876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.328876 (E_RNA) where: Base-Base interactions energy: -102.421 where: short stacking energy: -74.477 Base-Backbone interact. energy: 0.523 local terms energy: -137.430597 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -9.598 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -203.530369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.530369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.530369 (E_RNA) where: Base-Base interactions energy: -77.009 where: short stacking energy: -65.673 Base-Backbone interact. energy: -0.635 local terms energy: -125.886109 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: 3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -179.039028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.039028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.039028 (E_RNA) where: Base-Base interactions energy: -58.948 where: short stacking energy: -54.963 Base-Backbone interact. energy: -1.244 local terms energy: -120.980546 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -177.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.881163 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -51.043 Base-Backbone interact. energy: -0.320 local terms energy: -113.956784 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: 2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -158.177479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.177479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.177479 (E_RNA) where: Base-Base interactions energy: -34.371 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.343 local terms energy: -123.462812 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -145.816721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.816721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.816721 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -23.579 Base-Backbone interact. energy: -0.275 local terms energy: -114.438771 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: 3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -556.908357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908357 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.024 local terms energy: -189.757784 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -492.993005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.993005 (E_RNA) where: Base-Base interactions energy: -303.339 where: short stacking energy: -129.114 Base-Backbone interact. energy: -0.241 local terms energy: -189.412409 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -432.364159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.364159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.364159 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.257 local terms energy: -180.479742 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -317.821514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.821514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.821514 (E_RNA) where: Base-Base interactions energy: -159.292 where: short stacking energy: -87.946 Base-Backbone interact. energy: 2.423 local terms energy: -160.952328 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -247.774798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.774798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.774798 (E_RNA) where: Base-Base interactions energy: -99.429 where: short stacking energy: -65.168 Base-Backbone interact. energy: 1.486 local terms energy: -149.909210 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -192.569691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.569691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.569691 (E_RNA) where: Base-Base interactions energy: -64.021 where: short stacking energy: -45.203 Base-Backbone interact. energy: 0.170 local terms energy: -128.718618 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -179.848919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.848919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.848919 (E_RNA) where: Base-Base interactions energy: -52.470 where: short stacking energy: -51.424 Base-Backbone interact. energy: 1.116 local terms energy: -130.556815 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -171.686383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.686383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.686383 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.395 local terms energy: -128.897390 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -166.481293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.481293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.481293 (E_RNA) where: Base-Base interactions energy: -56.405 where: short stacking energy: -55.955 Base-Backbone interact. energy: -0.503 local terms energy: -111.758005 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -159.322673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.322673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.322673 (E_RNA) where: Base-Base interactions energy: -37.571 where: short stacking energy: -32.994 Base-Backbone interact. energy: -0.315 local terms energy: -121.524956 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -552.878502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.878502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878502 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.337 local terms energy: -199.531391 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -532.351703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351703 (E_RNA) where: Base-Base interactions energy: -352.166 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.127 local terms energy: -181.613341 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -438.430621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.430621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.430621 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.290 local terms energy: -174.130305 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -27.305 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -324.853879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.853879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.853879 (E_RNA) where: Base-Base interactions energy: -164.770 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.412 local terms energy: -159.672365 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -25.358 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -217.212469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.212469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.212469 (E_RNA) where: Base-Base interactions energy: -67.892 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.703 local terms energy: -148.617471 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -191.844372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.844372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.844372 (E_RNA) where: Base-Base interactions energy: -60.070 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.571 local terms energy: -131.203386 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -197.362238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.362238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.362238 (E_RNA) where: Base-Base interactions energy: -60.480 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.062 local terms energy: -136.820295 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -162.700543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.700543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.700543 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.234 local terms energy: -123.902718 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: 9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -164.832268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.832268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.832268 (E_RNA) where: Base-Base interactions energy: -49.791 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.936 local terms energy: -114.105016 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: 6.585 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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -144.113665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.113665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.113665 (E_RNA) where: Base-Base interactions energy: -48.236 where: short stacking energy: -33.906 Base-Backbone interact. energy: 1.823 local terms energy: -98.833596 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: 11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -539.366169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.366169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366169 (E_RNA) where: Base-Base interactions energy: -344.988 where: short stacking energy: -143.993 Base-Backbone interact. energy: 0.132 local terms energy: -194.588028 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -503.870300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.870300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.870300 (E_RNA) where: Base-Base interactions energy: -319.837 where: short stacking energy: -143.540 Base-Backbone interact. energy: -2.344 local terms energy: -184.997815 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -455.559775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.559775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.559775 (E_RNA) where: Base-Base interactions energy: -283.155 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.207 local terms energy: -172.197495 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -320.646493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.646493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.646493 (E_RNA) where: Base-Base interactions energy: -177.143 where: short stacking energy: -101.490 Base-Backbone interact. energy: -0.174 local terms energy: -145.187018 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -219.514711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514711 (E_RNA) where: Base-Base interactions energy: -63.963 where: short stacking energy: -61.316 Base-Backbone interact. energy: -3.110 local terms energy: -153.696233 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -194.041590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.041590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.041590 (E_RNA) where: Base-Base interactions energy: -62.659 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.514 local terms energy: -134.823599 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -179.660977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.660977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.660977 (E_RNA) where: Base-Base interactions energy: -50.621 where: short stacking energy: -50.621 Base-Backbone interact. energy: -0.251 local terms energy: -129.503633 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -177.200935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.200935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.200935 (E_RNA) where: Base-Base interactions energy: -53.945 where: short stacking energy: -43.829 Base-Backbone interact. energy: 1.553 local terms energy: -124.808521 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -149.987786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.987786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.987786 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -36.213 Base-Backbone interact. energy: 0.628 local terms energy: -113.540096 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -146.934435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.934435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.934435 (E_RNA) where: Base-Base interactions energy: -38.324 where: short stacking energy: -36.675 Base-Backbone interact. energy: 0.623 local terms energy: -112.494515 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: 3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -540.340919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340919 (E_RNA) where: Base-Base interactions energy: -344.130 where: short stacking energy: -162.937 Base-Backbone interact. energy: -1.806 local terms energy: -194.694801 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -492.572259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.572259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.572259 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -135.655 Base-Backbone interact. energy: 0.707 local terms energy: -178.231006 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -31.969 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -447.382163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.382163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.382163 (E_RNA) where: Base-Base interactions energy: -265.579 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.338 local terms energy: -182.583980 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -322.078944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.078944 (E_RNA) where: Base-Base interactions energy: -159.573 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.551 local terms energy: -161.954925 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -14.296 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -218.432158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.432158 (E_RNA) where: Base-Base interactions energy: -70.346 where: short stacking energy: -70.488 Base-Backbone interact. energy: -0.477 local terms energy: -147.609773 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -198.221374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.221374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.221374 (E_RNA) where: Base-Base interactions energy: -52.724 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.335 local terms energy: -145.162176 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -184.608998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.608998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.608998 (E_RNA) where: Base-Base interactions energy: -66.680 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.818 local terms energy: -117.110376 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: 7.485 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -174.063678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.063678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.063678 (E_RNA) where: Base-Base interactions energy: -39.604 where: short stacking energy: -33.966 Base-Backbone interact. energy: 0.370 local terms energy: -135.349444 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: 4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -156.846431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.846431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.846431 (E_RNA) where: Base-Base interactions energy: -31.337 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.234 local terms energy: -125.276101 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -161.000973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.000973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.000973 (E_RNA) where: Base-Base interactions energy: -39.120 where: short stacking energy: -38.933 Base-Backbone interact. energy: 3.179 local terms energy: -126.893014 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -568.089051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089051 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -172.265 Base-Backbone interact. energy: 0.009 local terms energy: -207.072611 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -456.943957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.943957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.943957 (E_RNA) where: Base-Base interactions energy: -280.942 where: short stacking energy: -124.961 Base-Backbone interact. energy: -0.399 local terms energy: -178.016070 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -30.396 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -465.999475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.999475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.999475 (E_RNA) where: Base-Base interactions energy: -294.964 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.103 local terms energy: -170.932186 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -303.269666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.269666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.269666 (E_RNA) where: Base-Base interactions energy: -157.537 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.408 local terms energy: -145.324739 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -213.649504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.649504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.649504 (E_RNA) where: Base-Base interactions energy: -79.376 where: short stacking energy: -59.917 Base-Backbone interact. energy: -0.759 local terms energy: -133.515091 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -0.882 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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -193.440383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.440383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.440383 (E_RNA) where: Base-Base interactions energy: -71.667 where: short stacking energy: -69.695 Base-Backbone interact. energy: -0.340 local terms energy: -121.432880 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -5.610 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -192.451360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.451360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.451360 (E_RNA) where: Base-Base interactions energy: -74.286 where: short stacking energy: -57.479 Base-Backbone interact. energy: 0.839 local terms energy: -119.004212 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -5.004 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -163.268755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.268755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.268755 (E_RNA) where: Base-Base interactions energy: -48.893 where: short stacking energy: -42.696 Base-Backbone interact. energy: 0.800 local terms energy: -115.439286 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -166.231743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.231743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.231743 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -41.600 Base-Backbone interact. energy: 0.010 local terms energy: -124.626864 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: 5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -160.693314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.693314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.693314 (E_RNA) where: Base-Base interactions energy: -50.512 where: short stacking energy: -45.549 Base-Backbone interact. energy: 2.127 local terms energy: -112.348645 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -15.266 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: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -558.236794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236794 (E_RNA) where: Base-Base interactions energy: -359.158 where: short stacking energy: -162.075 Base-Backbone interact. energy: 0.022 local terms energy: -199.101389 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -44.552 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -480.595058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.595058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.595058 (E_RNA) where: Base-Base interactions energy: -301.775 where: short stacking energy: -138.644 Base-Backbone interact. energy: -1.286 local terms energy: -177.602636 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -449.833028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.833028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.833028 (E_RNA) where: Base-Base interactions energy: -271.726 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.017 local terms energy: -178.372303 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -320.160030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.160030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.160030 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -103.723 Base-Backbone interact. energy: 0.263 local terms energy: -149.113187 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -202.691370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.691370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.691370 (E_RNA) where: Base-Base interactions energy: -67.656 where: short stacking energy: -63.054 Base-Backbone interact. energy: 1.934 local terms energy: -136.969028 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -185.032938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.032938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.032938 (E_RNA) where: Base-Base interactions energy: -57.639 where: short stacking energy: -39.145 Base-Backbone interact. energy: -0.204 local terms energy: -127.189795 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.048 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -184.554521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.554521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.554521 (E_RNA) where: Base-Base interactions energy: -64.613 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.088 local terms energy: -119.852990 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: 3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -206.387473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.387473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.387473 (E_RNA) where: Base-Base interactions energy: -55.891 where: short stacking energy: -49.890 Base-Backbone interact. energy: -0.490 local terms energy: -151.650509 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -173.866689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.866689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.866689 (E_RNA) where: Base-Base interactions energy: -46.821 where: short stacking energy: -45.750 Base-Backbone interact. energy: 0.393 local terms energy: -129.712820 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -8.578 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -147.466644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.466644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.466644 (E_RNA) where: Base-Base interactions energy: -41.098 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.314 local terms energy: -106.596637 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: 2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -543.654275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.654275 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.817 local terms energy: -199.413707 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -451.298135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.298135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.298135 (E_RNA) where: Base-Base interactions energy: -270.284 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.051 local terms energy: -181.798652 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -23.783 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: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -466.967007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.967007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.967007 (E_RNA) where: Base-Base interactions energy: -278.165 where: short stacking energy: -131.522 Base-Backbone interact. energy: -0.635 local terms energy: -190.268837 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -335.798317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.798317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.798317 (E_RNA) where: Base-Base interactions energy: -167.651 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.169 local terms energy: -168.354157 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -228.926150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.926150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.926150 (E_RNA) where: Base-Base interactions energy: -67.928 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.725 local terms energy: -160.272525 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -8.364 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: 327 Temperature: 1.150000 Total energy: -213.097286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.097286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.097286 (E_RNA) where: Base-Base interactions energy: -75.887 where: short stacking energy: -65.418 Base-Backbone interact. energy: -0.533 local terms energy: -136.677547 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -197.966813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.966813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.966813 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.681 local terms energy: -126.314706 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -178.335709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.335709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.335709 (E_RNA) where: Base-Base interactions energy: -58.760 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.187 local terms energy: -119.928171 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -175.492917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.492917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.492917 (E_RNA) where: Base-Base interactions energy: -48.947 where: short stacking energy: -46.039 Base-Backbone interact. energy: -1.115 local terms energy: -126.185974 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: 4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -165.279549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.279549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.279549 (E_RNA) where: Base-Base interactions energy: -39.079 where: short stacking energy: -36.512 Base-Backbone interact. energy: -0.051 local terms energy: -126.648155 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: 3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -549.376265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.376265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376265 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.219 local terms energy: -195.090141 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -460.062872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.062872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.062872 (E_RNA) where: Base-Base interactions energy: -276.165 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.097 local terms energy: -184.032487 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -462.394034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.394034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.394034 (E_RNA) where: Base-Base interactions energy: -282.458 where: short stacking energy: -132.139 Base-Backbone interact. energy: -1.831 local terms energy: -178.479779 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -316.866241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.866241 (E_RNA) where: Base-Base interactions energy: -161.020 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.169 local terms energy: -155.824960 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -196.854912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.854912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.854912 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -59.841 Base-Backbone interact. energy: 1.882 local terms energy: -130.242030 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -202.344422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.344422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.344422 (E_RNA) where: Base-Base interactions energy: -69.411 where: short stacking energy: -68.412 Base-Backbone interact. energy: 0.187 local terms energy: -133.619765 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -189.458118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.458118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.458118 (E_RNA) where: Base-Base interactions energy: -57.239 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.123 local terms energy: -132.096574 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -176.709302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.709302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.709302 (E_RNA) where: Base-Base interactions energy: -63.003 where: short stacking energy: -50.015 Base-Backbone interact. energy: 0.104 local terms energy: -117.651112 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: 4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -146.744027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.744027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.744027 (E_RNA) where: Base-Base interactions energy: -32.075 where: short stacking energy: -28.019 Base-Backbone interact. energy: 0.254 local terms energy: -115.569749 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: 10.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -147.852346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.852346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.852346 (E_RNA) where: Base-Base interactions energy: -28.110 where: short stacking energy: -28.110 Base-Backbone interact. energy: -0.306 local terms energy: -120.383121 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: 5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -534.476089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.476089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.476089 (E_RNA) where: Base-Base interactions energy: -341.141 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.245 local terms energy: -193.090574 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -449.442575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.442575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.442575 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.077 local terms energy: -194.482274 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -38.485 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -447.891151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.891151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.891151 (E_RNA) where: Base-Base interactions energy: -268.429 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.442 local terms energy: -179.178030 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -316.126514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.126514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.126514 (E_RNA) where: Base-Base interactions energy: -157.182 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.400 local terms energy: -158.544489 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -192.743326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.743326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.743326 (E_RNA) where: Base-Base interactions energy: -51.456 where: short stacking energy: -51.456 Base-Backbone interact. energy: 0.021 local terms energy: -141.307921 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -208.846580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.846580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.846580 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.147 local terms energy: -126.149236 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -181.586253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.586253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.586253 (E_RNA) where: Base-Base interactions energy: -54.572 where: short stacking energy: -54.572 Base-Backbone interact. energy: 0.278 local terms energy: -127.988397 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -177.374130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.374130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.374130 (E_RNA) where: Base-Base interactions energy: -46.256 where: short stacking energy: -46.256 Base-Backbone interact. energy: 0.341 local terms energy: -131.459142 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -156.158520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.158520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.158520 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -30.671 Base-Backbone interact. energy: -0.709 local terms energy: -120.522378 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: 6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -149.545565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.545565 (E_RNA) where: Base-Base interactions energy: -46.279 where: short stacking energy: -40.253 Base-Backbone interact. energy: -0.708 local terms energy: -102.558560 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -526.979817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.979817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979817 (E_RNA) where: Base-Base interactions energy: -341.780 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.788 local terms energy: -184.412075 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -26.868 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -456.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.478139 (E_RNA) where: Base-Base interactions energy: -262.221 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.011 local terms energy: -194.246015 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -443.248042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.248042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.248042 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.569 local terms energy: -178.029597 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -312.800439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800439 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.292 local terms energy: -158.432240 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -218.793503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.793503 (E_RNA) where: Base-Base interactions energy: -72.159 where: short stacking energy: -65.164 Base-Backbone interact. energy: 0.073 local terms energy: -146.858833 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -193.715397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.715397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.715397 (E_RNA) where: Base-Base interactions energy: -53.236 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.424 local terms energy: -140.055563 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -187.908117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.908117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.908117 (E_RNA) where: Base-Base interactions energy: -63.072 where: short stacking energy: -61.233 Base-Backbone interact. energy: 3.102 local terms energy: -127.937811 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.178 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -156.707191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.707191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.707191 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -40.579 Base-Backbone interact. energy: 0.525 local terms energy: -119.111773 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -157.290529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.290529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.290529 (E_RNA) where: Base-Base interactions energy: -40.309 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.297 local terms energy: -117.130532 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: 2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -149.912411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.912411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.912411 (E_RNA) where: Base-Base interactions energy: -39.545 where: short stacking energy: -38.484 Base-Backbone interact. energy: -0.734 local terms energy: -109.633170 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -545.769309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.769309 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.692 local terms energy: -201.129316 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -37.779 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: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -455.828662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.828662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.828662 (E_RNA) where: Base-Base interactions energy: -279.827 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.571 local terms energy: -175.917856 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -425.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.465566 (E_RNA) where: Base-Base interactions energy: -252.717 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.084 local terms energy: -172.664787 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -314.403843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.403843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.403843 (E_RNA) where: Base-Base interactions energy: -166.453 where: short stacking energy: -88.441 Base-Backbone interact. energy: 0.604 local terms energy: -148.559575 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -212.824129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.824129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.824129 (E_RNA) where: Base-Base interactions energy: -61.993 where: short stacking energy: -60.198 Base-Backbone interact. energy: 1.068 local terms energy: -151.898945 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -207.193172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.193172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.193172 (E_RNA) where: Base-Base interactions energy: -55.202 where: short stacking energy: -45.766 Base-Backbone interact. energy: -0.308 local terms energy: -151.683234 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -186.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.612455 (E_RNA) where: Base-Base interactions energy: -46.017 where: short stacking energy: -43.440 Base-Backbone interact. energy: 0.535 local terms energy: -141.747232 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -173.912141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.912141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.912141 (E_RNA) where: Base-Base interactions energy: -51.510 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.785 local terms energy: -121.666005 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: 3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -160.670411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.670411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.670411 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -29.912 Base-Backbone interact. energy: -0.315 local terms energy: -123.644241 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -146.557707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.557707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.557707 (E_RNA) where: Base-Base interactions energy: -35.485 where: short stacking energy: -35.485 Base-Backbone interact. energy: 1.622 local terms energy: -112.694720 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: 5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -550.952274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952274 (E_RNA) where: Base-Base interactions energy: -347.922 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.362 local terms energy: -202.667644 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -485.850056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.850056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.850056 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.180 local terms energy: -191.961158 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -409.379025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.379025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.379025 (E_RNA) where: Base-Base interactions energy: -233.921 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.779 local terms energy: -174.678657 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -303.319056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.319056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319056 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -86.755 Base-Backbone interact. energy: 1.497 local terms energy: -151.420255 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -228.422449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.422449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.422449 (E_RNA) where: Base-Base interactions energy: -78.000 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.737 local terms energy: -149.686045 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -204.033677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.033677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.033677 (E_RNA) where: Base-Base interactions energy: -62.282 where: short stacking energy: -48.130 Base-Backbone interact. energy: 1.078 local terms energy: -142.830049 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -189.795948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.795948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.795948 (E_RNA) where: Base-Base interactions energy: -65.333 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.172 local terms energy: -124.291556 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -187.508157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.508157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.508157 (E_RNA) where: Base-Base interactions energy: -51.326 where: short stacking energy: -51.326 Base-Backbone interact. energy: -0.072 local terms energy: -136.109957 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: 4.878 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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -162.493735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.493735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.493735 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -43.314 Base-Backbone interact. energy: 0.522 local terms energy: -117.707759 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: 6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -141.066741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.066741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.066741 (E_RNA) where: Base-Base interactions energy: -30.630 where: short stacking energy: -24.661 Base-Backbone interact. energy: 0.113 local terms energy: -110.549857 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: 8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -553.446028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446028 (E_RNA) where: Base-Base interactions energy: -350.896 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.253 local terms energy: -202.297749 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -470.262215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.262215 (E_RNA) where: Base-Base interactions energy: -299.323 where: short stacking energy: -138.415 Base-Backbone interact. energy: 0.669 local terms energy: -171.607773 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -33.040 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -406.349117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.349117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.349117 (E_RNA) where: Base-Base interactions energy: -232.396 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.277 local terms energy: -173.751974 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -312.649846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.649846 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -92.658 Base-Backbone interact. energy: -0.540 local terms energy: -156.567462 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -10.994 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -217.231403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.231403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.231403 (E_RNA) where: Base-Base interactions energy: -72.900 where: short stacking energy: -56.109 Base-Backbone interact. energy: -1.456 local terms energy: -142.875529 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -8.563 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -209.108857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.108857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.108857 (E_RNA) where: Base-Base interactions energy: -69.436 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.553 local terms energy: -139.941247 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -190.075793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.075793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.075793 (E_RNA) where: Base-Base interactions energy: -63.702 where: short stacking energy: -64.869 Base-Backbone interact. energy: 0.740 local terms energy: -127.553824 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -169.487291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.487291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.487291 (E_RNA) where: Base-Base interactions energy: -40.504 where: short stacking energy: -41.471 Base-Backbone interact. energy: -0.122 local terms energy: -129.046609 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -161.677396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.677396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.677396 (E_RNA) where: Base-Base interactions energy: -28.974 where: short stacking energy: -26.960 Base-Backbone interact. energy: -0.412 local terms energy: -132.608541 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: 6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -147.468034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.468034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.468034 (E_RNA) where: Base-Base interactions energy: -27.874 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.201 local terms energy: -119.393746 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: 7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -556.617663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.617663 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.308 local terms energy: -202.913554 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -506.179326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.179326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.179326 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.596 local terms energy: -190.112607 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -425.000208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.000208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.000208 (E_RNA) where: Base-Base interactions energy: -255.273 where: short stacking energy: -128.637 Base-Backbone interact. energy: 0.342 local terms energy: -170.069642 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -350.495269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.495269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.495269 (E_RNA) where: Base-Base interactions energy: -190.286 where: short stacking energy: -90.464 Base-Backbone interact. energy: 0.079 local terms energy: -160.287620 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -212.307711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.307711 (E_RNA) where: Base-Base interactions energy: -78.064 where: short stacking energy: -77.211 Base-Backbone interact. energy: -0.353 local terms energy: -135.935976 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -195.087662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.087662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.087662 (E_RNA) where: Base-Base interactions energy: -61.242 where: short stacking energy: -46.532 Base-Backbone interact. energy: -0.476 local terms energy: -134.462797 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: 0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -207.094936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.094936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.094936 (E_RNA) where: Base-Base interactions energy: -69.698 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.804 local terms energy: -136.948502 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -168.063273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.063273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.063273 (E_RNA) where: Base-Base interactions energy: -56.088 where: short stacking energy: -44.886 Base-Backbone interact. energy: 1.645 local terms energy: -113.620152 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -2.564 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: 334 Temperature: 1.300000 Total energy: -168.532809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.532809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.532809 (E_RNA) where: Base-Base interactions energy: -48.142 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.507 local terms energy: -120.677715 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -160.394471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.394471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.394471 (E_RNA) where: Base-Base interactions energy: -44.674 where: short stacking energy: -39.368 Base-Backbone interact. energy: -0.460 local terms energy: -115.260220 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: 1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -556.575959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575959 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.290 local terms energy: -201.297933 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -470.849890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849890 (E_RNA) where: Base-Base interactions energy: -283.565 where: short stacking energy: -121.345 Base-Backbone interact. energy: -1.032 local terms energy: -186.520793 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -422.394169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.394169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.394169 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.686 local terms energy: -168.176958 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -345.973828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.973828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.973828 (E_RNA) where: Base-Base interactions energy: -193.523 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.302 local terms energy: -154.100836 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -16.428 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -211.832593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.832593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.832593 (E_RNA) where: Base-Base interactions energy: -70.772 where: short stacking energy: -61.232 Base-Backbone interact. energy: -0.680 local terms energy: -140.380648 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -195.103890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.103890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.103890 (E_RNA) where: Base-Base interactions energy: -65.228 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.210 local terms energy: -129.665987 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: 1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -211.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.224082 (E_RNA) where: Base-Base interactions energy: -83.885 where: short stacking energy: -57.260 Base-Backbone interact. energy: 4.644 local terms energy: -131.982854 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: 1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -181.926561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.926561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.926561 (E_RNA) where: Base-Base interactions energy: -61.959 where: short stacking energy: -38.052 Base-Backbone interact. energy: 4.117 local terms energy: -124.084681 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: 2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -151.863599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.863599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.863599 (E_RNA) where: Base-Base interactions energy: -46.972 where: short stacking energy: -46.696 Base-Backbone interact. energy: 3.048 local terms energy: -107.940429 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: 2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -142.378334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.378334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.378334 (E_RNA) where: Base-Base interactions energy: -41.010 where: short stacking energy: -37.069 Base-Backbone interact. energy: 4.721 local terms energy: -106.088746 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: 6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -556.366307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366307 (E_RNA) where: Base-Base interactions energy: -347.984 where: short stacking energy: -156.226 Base-Backbone interact. energy: 0.717 local terms energy: -209.098981 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -46.511 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -479.098840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.098840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.098840 (E_RNA) where: Base-Base interactions energy: -295.785 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.587 local terms energy: -182.895260 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -416.802404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.802404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.802404 (E_RNA) where: Base-Base interactions energy: -238.990 where: short stacking energy: -124.544 Base-Backbone interact. energy: -0.374 local terms energy: -177.755998 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -361.531512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531512 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.741 local terms energy: -151.498598 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -236.259605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.259605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.259605 (E_RNA) where: Base-Base interactions energy: -92.048 where: short stacking energy: -59.667 Base-Backbone interact. energy: -0.338 local terms energy: -144.695604 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: 5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -191.334685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.334685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.334685 (E_RNA) where: Base-Base interactions energy: -59.727 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.276 local terms energy: -132.336085 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -205.911572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911572 (E_RNA) where: Base-Base interactions energy: -87.232 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.262 local terms energy: -118.418048 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -195.121295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.121295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.121295 (E_RNA) where: Base-Base interactions energy: -64.945 where: short stacking energy: -42.729 Base-Backbone interact. energy: 1.454 local terms energy: -131.629814 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: 1.561 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: 336 Temperature: 1.300000 Total energy: -158.254149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.254149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.254149 (E_RNA) where: Base-Base interactions energy: -45.146 where: short stacking energy: -45.146 Base-Backbone interact. energy: -0.450 local terms energy: -112.657693 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: 5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -165.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.162590 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -39.337 Base-Backbone interact. energy: 0.581 local terms energy: -127.423119 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -544.980548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.980548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.980548 (E_RNA) where: Base-Base interactions energy: -344.594 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.646 local terms energy: -200.534807 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -455.586750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.586750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586750 (E_RNA) where: Base-Base interactions energy: -287.684 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.498 local terms energy: -168.508674 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -30.576 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: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -454.710585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.710585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.710585 (E_RNA) where: Base-Base interactions energy: -270.115 where: short stacking energy: -129.399 Base-Backbone interact. energy: -1.252 local terms energy: -183.343193 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -362.534690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.534690 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.279 local terms energy: -165.513702 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -254.936174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.936174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.936174 (E_RNA) where: Base-Base interactions energy: -103.332 where: short stacking energy: -66.925 Base-Backbone interact. energy: 1.195 local terms energy: -153.371248 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -208.909568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.909568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.909568 (E_RNA) where: Base-Base interactions energy: -74.763 where: short stacking energy: -63.000 Base-Backbone interact. energy: -0.167 local terms energy: -134.461950 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -199.820803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.820803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820803 (E_RNA) where: Base-Base interactions energy: -68.967 where: short stacking energy: -52.294 Base-Backbone interact. energy: 0.059 local terms energy: -130.912719 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -176.025829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.025829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.025829 (E_RNA) where: Base-Base interactions energy: -61.263 where: short stacking energy: -53.974 Base-Backbone interact. energy: 1.040 local terms energy: -115.803525 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: 2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -156.371857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.371857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.371857 (E_RNA) where: Base-Base interactions energy: -45.440 where: short stacking energy: -41.905 Base-Backbone interact. energy: -0.636 local terms energy: -112.243176 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: 2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -159.724537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.724537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.724537 (E_RNA) where: Base-Base interactions energy: -36.307 where: short stacking energy: -36.544 Base-Backbone interact. energy: -0.419 local terms energy: -122.997992 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -566.562899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562899 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.138 local terms energy: -191.445241 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -448.411183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.411183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.411183 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.264 local terms energy: -176.637940 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -427.902101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.902101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.902101 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -117.688 Base-Backbone interact. energy: -1.129 local terms energy: -180.953842 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -414.318251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.318251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.318251 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -126.748 Base-Backbone interact. energy: 0.930 local terms energy: -164.410823 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -267.580153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.580153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.580153 (E_RNA) where: Base-Base interactions energy: -130.068 where: short stacking energy: -66.438 Base-Backbone interact. energy: -0.269 local terms energy: -137.242877 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -193.894378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.894378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.894378 (E_RNA) where: Base-Base interactions energy: -76.002 where: short stacking energy: -60.288 Base-Backbone interact. energy: 3.974 local terms energy: -121.866217 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -1.711 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -193.486113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.486113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.486113 (E_RNA) where: Base-Base interactions energy: -61.521 where: short stacking energy: -59.206 Base-Backbone interact. energy: -0.109 local terms energy: -131.856148 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -174.746270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.746270 (E_RNA) where: Base-Base interactions energy: -55.739 where: short stacking energy: -34.793 Base-Backbone interact. energy: -1.037 local terms energy: -119.083950 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: 9.415 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -173.834840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.834840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.834840 (E_RNA) where: Base-Base interactions energy: -53.079 where: short stacking energy: -47.088 Base-Backbone interact. energy: 1.261 local terms energy: -123.261684 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -160.940218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.940218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.940218 (E_RNA) where: Base-Base interactions energy: -55.004 where: short stacking energy: -51.109 Base-Backbone interact. energy: 0.200 local terms energy: -106.136057 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: 6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -568.297027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297027 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.243 local terms energy: -202.799562 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -482.570673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.570673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.570673 (E_RNA) where: Base-Base interactions energy: -299.466 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.147 local terms energy: -182.957168 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -31.325 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -411.875939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.875939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.875939 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.213 local terms energy: -171.100104 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -414.499132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.499132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.499132 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.254 local terms energy: -165.609628 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -287.734509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.734509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734509 (E_RNA) where: Base-Base interactions energy: -132.960 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.657 local terms energy: -154.117412 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -188.964870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.964870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.964870 (E_RNA) where: Base-Base interactions energy: -64.929 where: short stacking energy: -59.978 Base-Backbone interact. energy: -0.319 local terms energy: -123.716257 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -191.337214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.337214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.337214 (E_RNA) where: Base-Base interactions energy: -53.797 where: short stacking energy: -51.607 Base-Backbone interact. energy: -0.419 local terms energy: -137.121219 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -168.257905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.257905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.257905 (E_RNA) where: Base-Base interactions energy: -45.735 where: short stacking energy: -40.337 Base-Backbone interact. energy: -0.827 local terms energy: -121.696329 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: 4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -156.531952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.531952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.531952 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -39.061 Base-Backbone interact. energy: -0.331 local terms energy: -115.588338 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: 7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -148.053507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.053507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.053507 (E_RNA) where: Base-Base interactions energy: -36.307 where: short stacking energy: -28.080 Base-Backbone interact. energy: -0.261 local terms energy: -111.486203 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: 9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -554.988194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.988194 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.262 local terms energy: -197.487525 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -484.394719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.394719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.394719 (E_RNA) where: Base-Base interactions energy: -304.720 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.672 local terms energy: -179.002112 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -416.870384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.870384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.870384 (E_RNA) where: Base-Base interactions energy: -247.203 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.085 local terms energy: -170.557874 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -414.827758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.827758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.827758 (E_RNA) where: Base-Base interactions energy: -251.338 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.439 local terms energy: -163.925074 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -251.463272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.463272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.463272 (E_RNA) where: Base-Base interactions energy: -104.463 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.104 local terms energy: -147.345413 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -183.655734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.655734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.655734 (E_RNA) where: Base-Base interactions energy: -50.464 where: short stacking energy: -47.331 Base-Backbone interact. energy: -0.484 local terms energy: -132.708079 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -180.687240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.687240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.687240 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -44.370 Base-Backbone interact. energy: -0.955 local terms energy: -113.236704 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: 9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -165.500400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.500400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.500400 (E_RNA) where: Base-Base interactions energy: -52.444 where: short stacking energy: -34.823 Base-Backbone interact. energy: -0.098 local terms energy: -113.779278 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: 14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -165.342356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.342356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.342356 (E_RNA) where: Base-Base interactions energy: -48.974 where: short stacking energy: -47.859 Base-Backbone interact. energy: -0.581 local terms energy: -115.786632 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -139.415163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.415163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.415163 (E_RNA) where: Base-Base interactions energy: -27.164 where: short stacking energy: -27.253 Base-Backbone interact. energy: 0.339 local terms energy: -114.197656 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: 6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -566.969652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969652 (E_RNA) where: Base-Base interactions energy: -372.470 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.256 local terms energy: -194.243230 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -30.811 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -464.486342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.486342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.486342 (E_RNA) where: Base-Base interactions energy: -281.043 where: short stacking energy: -120.238 Base-Backbone interact. energy: -1.497 local terms energy: -181.947028 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -396.403579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.403579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.403579 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.017 local terms energy: -150.890897 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -413.399891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.399891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.399891 (E_RNA) where: Base-Base interactions energy: -239.519 where: short stacking energy: -111.298 Base-Backbone interact. energy: -0.357 local terms energy: -173.523273 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -264.203544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.203544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.203544 (E_RNA) where: Base-Base interactions energy: -113.034 where: short stacking energy: -64.997 Base-Backbone interact. energy: -0.228 local terms energy: -151.944258 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -214.558952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.558952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.558952 (E_RNA) where: Base-Base interactions energy: -65.507 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.137 local terms energy: -148.914537 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -3.859 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -190.615282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.615282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.615282 (E_RNA) where: Base-Base interactions energy: -56.737 where: short stacking energy: -50.361 Base-Backbone interact. energy: -1.104 local terms energy: -133.555758 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -174.133849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.133849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.133849 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.763 local terms energy: -119.165905 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -154.799901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.799901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.799901 (E_RNA) where: Base-Base interactions energy: -42.389 where: short stacking energy: -40.655 Base-Backbone interact. energy: 0.101 local terms energy: -112.512082 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: 4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -150.319754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.319754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.319754 (E_RNA) where: Base-Base interactions energy: -38.898 where: short stacking energy: -30.982 Base-Backbone interact. energy: 0.205 local terms energy: -111.627296 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: 6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -579.449816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.449816 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -153.209 Base-Backbone interact. energy: 0.226 local terms energy: -207.291842 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -34.298 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -449.662564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.662564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.662564 (E_RNA) where: Base-Base interactions energy: -281.177 where: short stacking energy: -124.657 Base-Backbone interact. energy: -0.337 local terms energy: -169.363780 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -393.927095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.927095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.927095 (E_RNA) where: Base-Base interactions energy: -224.559 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.094 local terms energy: -169.273960 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -28.349 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -353.995163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.995163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.995163 (E_RNA) where: Base-Base interactions energy: -211.565 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.528 local terms energy: -143.751266 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -261.998491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.998491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.998491 (E_RNA) where: Base-Base interactions energy: -113.187 where: short stacking energy: -80.404 Base-Backbone interact. energy: 1.226 local terms energy: -150.037253 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -9.190 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: 342 Temperature: 1.150000 Total energy: -186.307652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.307652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.307652 (E_RNA) where: Base-Base interactions energy: -51.475 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.685 local terms energy: -134.438155 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -184.575205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.575205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.575205 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.707 local terms energy: -120.613469 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -174.916527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.916527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.916527 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -43.495 Base-Backbone interact. energy: -2.384 local terms energy: -126.610867 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -160.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.728530 (E_RNA) where: Base-Base interactions energy: -39.303 where: short stacking energy: -38.324 Base-Backbone interact. energy: -0.101 local terms energy: -121.324247 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -148.346491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.346491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.346491 (E_RNA) where: Base-Base interactions energy: -40.198 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.485 local terms energy: -107.663520 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: 9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -545.360526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.360526 (E_RNA) where: Base-Base interactions energy: -341.883 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.116 local terms energy: -205.001313 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -30.833 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: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -471.178090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.178090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.178090 (E_RNA) where: Base-Base interactions energy: -287.307 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.112 local terms energy: -186.103298 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -26.309 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -406.582665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.582665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.582665 (E_RNA) where: Base-Base interactions energy: -246.456 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.224 local terms energy: -160.005337 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -345.967632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.967632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.967632 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -98.245 Base-Backbone interact. energy: 0.143 local terms energy: -152.595792 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -247.801513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.801513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.801513 (E_RNA) where: Base-Base interactions energy: -105.227 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.344 local terms energy: -142.656378 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -196.596172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.596172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.596172 (E_RNA) where: Base-Base interactions energy: -54.399 where: short stacking energy: -43.290 Base-Backbone interact. energy: -0.578 local terms energy: -141.619373 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: 3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -176.050577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.050577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.050577 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -46.504 Base-Backbone interact. energy: -0.067 local terms energy: -128.574693 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -158.739160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.739160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.739160 (E_RNA) where: Base-Base interactions energy: -49.891 where: short stacking energy: -49.891 Base-Backbone interact. energy: 2.837 local terms energy: -113.186341 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -147.340000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.340000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.340000 (E_RNA) where: Base-Base interactions energy: -30.944 where: short stacking energy: -23.588 Base-Backbone interact. energy: 2.487 local terms energy: -118.882181 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: 13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -141.868240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.868240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.868240 (E_RNA) where: Base-Base interactions energy: -30.508 where: short stacking energy: -26.438 Base-Backbone interact. energy: 0.632 local terms energy: -111.992891 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -487.623681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.623681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.623681 (E_RNA) where: Base-Base interactions energy: -305.486 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.359 local terms energy: -183.760215 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -32.531 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -548.576274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576274 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.322 local terms energy: -189.279553 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -403.453661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.453661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.453661 (E_RNA) where: Base-Base interactions energy: -240.243 where: short stacking energy: -116.268 Base-Backbone interact. energy: -0.274 local terms energy: -162.936683 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -388.855296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.855296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855296 (E_RNA) where: Base-Base interactions energy: -222.435 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.045 local terms energy: -166.374777 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -247.489458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.489458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.489458 (E_RNA) where: Base-Base interactions energy: -102.252 where: short stacking energy: -60.746 Base-Backbone interact. energy: -1.090 local terms energy: -145.652663 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -209.622138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.622138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.622138 (E_RNA) where: Base-Base interactions energy: -69.523 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.583 local terms energy: -139.515316 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -186.060272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.060272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.060272 (E_RNA) where: Base-Base interactions energy: -60.935 where: short stacking energy: -58.463 Base-Backbone interact. energy: -1.050 local terms energy: -124.502300 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -175.074618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.074618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.074618 (E_RNA) where: Base-Base interactions energy: -56.337 where: short stacking energy: -49.834 Base-Backbone interact. energy: 0.355 local terms energy: -119.092655 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -173.612462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.612462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.612462 (E_RNA) where: Base-Base interactions energy: -47.193 where: short stacking energy: -42.479 Base-Backbone interact. energy: -0.494 local terms energy: -126.147261 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: 4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -149.858278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.858278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.858278 (E_RNA) where: Base-Base interactions energy: -37.023 where: short stacking energy: -28.741 Base-Backbone interact. energy: -0.087 local terms energy: -112.748732 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: 6.069 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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -509.345024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345024 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.622 local terms energy: -190.599283 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -538.822545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.822545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822545 (E_RNA) where: Base-Base interactions energy: -340.340 where: short stacking energy: -131.344 Base-Backbone interact. energy: -0.318 local terms energy: -198.164993 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -38.276 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: 345 Temperature: 1.000000 Total energy: -439.069845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.069845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.069845 (E_RNA) where: Base-Base interactions energy: -270.872 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.372 local terms energy: -171.042557 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -364.928632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.928632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.928632 (E_RNA) where: Base-Base interactions energy: -201.172 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.263 local terms energy: -163.978157 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -244.787398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.787398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.787398 (E_RNA) where: Base-Base interactions energy: -101.365 where: short stacking energy: -62.962 Base-Backbone interact. energy: 0.696 local terms energy: -144.451475 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -220.579761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.579761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.579761 (E_RNA) where: Base-Base interactions energy: -79.692 where: short stacking energy: -55.712 Base-Backbone interact. energy: -0.315 local terms energy: -140.572580 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -188.496595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.496595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.496595 (E_RNA) where: Base-Base interactions energy: -64.810 where: short stacking energy: -62.629 Base-Backbone interact. energy: -1.057 local terms energy: -122.984666 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -170.916008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.916008 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -42.378 Base-Backbone interact. energy: 0.352 local terms energy: -120.963670 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -7.637 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: 345 Temperature: 1.300000 Total energy: -152.869163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.869163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.869163 (E_RNA) where: Base-Base interactions energy: -37.238 where: short stacking energy: -36.181 Base-Backbone interact. energy: -0.465 local terms energy: -115.670403 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -170.435613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.435613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.435613 (E_RNA) where: Base-Base interactions energy: -54.783 where: short stacking energy: -34.569 Base-Backbone interact. energy: -0.344 local terms energy: -115.309414 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: 6.639 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -562.925791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925791 (E_RNA) where: Base-Base interactions energy: -364.752 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.076 local terms energy: -198.097767 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -39.801 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -506.557430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.557430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557430 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.327 local terms energy: -200.146365 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -422.728247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.728247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.728247 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.484 local terms energy: -163.133903 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -371.175300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.175300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.175300 (E_RNA) where: Base-Base interactions energy: -211.153 where: short stacking energy: -102.868 Base-Backbone interact. energy: -1.612 local terms energy: -158.410779 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -261.142031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.142031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.142031 (E_RNA) where: Base-Base interactions energy: -116.214 where: short stacking energy: -78.323 Base-Backbone interact. energy: -1.759 local terms energy: -143.168548 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -202.923077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.923077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.923077 (E_RNA) where: Base-Base interactions energy: -73.333 where: short stacking energy: -58.850 Base-Backbone interact. energy: -1.824 local terms energy: -128.747801 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: 3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -182.756634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.756634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.756634 (E_RNA) where: Base-Base interactions energy: -52.230 where: short stacking energy: -41.566 Base-Backbone interact. energy: -0.148 local terms energy: -130.849782 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -176.999799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.999799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.999799 (E_RNA) where: Base-Base interactions energy: -53.662 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.790 local terms energy: -123.568509 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: 4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -144.460428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.460428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.460428 (E_RNA) where: Base-Base interactions energy: -44.131 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.723 local terms energy: -99.605976 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: 10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -147.244618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.244618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.244618 (E_RNA) where: Base-Base interactions energy: -44.928 where: short stacking energy: -42.902 Base-Backbone interact. energy: -0.472 local terms energy: -102.985749 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: 9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -549.232830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232830 (E_RNA) where: Base-Base interactions energy: -355.478 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.294 local terms energy: -193.460812 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -36.333 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: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -501.320041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.320041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.320041 (E_RNA) where: Base-Base interactions energy: -307.826 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.760 local terms energy: -193.602704 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -451.332415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.332415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.332415 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.223 local terms energy: -176.479031 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -375.528740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.528740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.528740 (E_RNA) where: Base-Base interactions energy: -215.025 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.218 local terms energy: -160.285978 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -12.274 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -265.608333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.608333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.608333 (E_RNA) where: Base-Base interactions energy: -106.681 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.132 local terms energy: -158.795934 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -188.667479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.667479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.667479 (E_RNA) where: Base-Base interactions energy: -43.112 where: short stacking energy: -39.390 Base-Backbone interact. energy: 0.389 local terms energy: -147.668918 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -193.925609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.925609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.925609 (E_RNA) where: Base-Base interactions energy: -57.203 where: short stacking energy: -49.336 Base-Backbone interact. energy: -0.358 local terms energy: -136.364169 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -168.749490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.749490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.749490 (E_RNA) where: Base-Base interactions energy: -54.858 where: short stacking energy: -54.078 Base-Backbone interact. energy: -1.083 local terms energy: -114.397831 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: 1.392 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -170.328760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.328760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.328760 (E_RNA) where: Base-Base interactions energy: -45.640 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.986 local terms energy: -126.647013 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -150.655729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.655729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.655729 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -39.101 Base-Backbone interact. energy: 2.752 local terms energy: -108.367637 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: 10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -583.930203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.930203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930203 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -176.519 Base-Backbone interact. energy: -0.594 local terms energy: -205.766771 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -475.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.737090 (E_RNA) where: Base-Base interactions energy: -297.322 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.150 local terms energy: -178.419848 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -412.501598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.501598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.501598 (E_RNA) where: Base-Base interactions energy: -237.118 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.181 local terms energy: -176.875152 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -422.781275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.781275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.781275 (E_RNA) where: Base-Base interactions energy: -244.533 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.427 local terms energy: -178.195607 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -249.500258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.500258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.500258 (E_RNA) where: Base-Base interactions energy: -97.508 where: short stacking energy: -63.595 Base-Backbone interact. energy: 0.079 local terms energy: -155.910177 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -200.633651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.633651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.633651 (E_RNA) where: Base-Base interactions energy: -60.828 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.784 local terms energy: -139.135177 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -182.090522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.090522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.090522 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -55.983 Base-Backbone interact. energy: 1.847 local terms energy: -128.154586 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -164.844808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.844808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.844808 (E_RNA) where: Base-Base interactions energy: -52.445 where: short stacking energy: -48.600 Base-Backbone interact. energy: -0.284 local terms energy: -113.371931 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: 2.034 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -163.144184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.144184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.144184 (E_RNA) where: Base-Base interactions energy: -43.383 where: short stacking energy: -43.919 Base-Backbone interact. energy: -0.641 local terms energy: -119.120361 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -145.651678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.651678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.651678 (E_RNA) where: Base-Base interactions energy: -24.312 where: short stacking energy: -24.312 Base-Backbone interact. energy: -0.386 local terms energy: -121.412728 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: 5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -572.473151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473151 (E_RNA) where: Base-Base interactions energy: -369.358 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.982 local terms energy: -202.133621 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -30.863 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -472.534548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.534548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.534548 (E_RNA) where: Base-Base interactions energy: -286.025 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.377 local terms energy: -186.132590 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -385.973746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.973746 (E_RNA) where: Base-Base interactions energy: -222.133 where: short stacking energy: -105.013 Base-Backbone interact. energy: 0.654 local terms energy: -164.868994 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -400.553979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.553979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.553979 (E_RNA) where: Base-Base interactions energy: -247.016 where: short stacking energy: -127.793 Base-Backbone interact. energy: -0.428 local terms energy: -155.846069 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -243.361885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.361885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.361885 (E_RNA) where: Base-Base interactions energy: -99.046 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.458 local terms energy: -146.599983 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -188.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.937708 (E_RNA) where: Base-Base interactions energy: -54.607 where: short stacking energy: -45.098 Base-Backbone interact. energy: 0.892 local terms energy: -135.223298 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -190.757466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.757466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.757466 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -49.036 Base-Backbone interact. energy: -0.586 local terms energy: -133.772193 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -3.381 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: 349 Temperature: 1.250000 Total energy: -178.330399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.330399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.330399 (E_RNA) where: Base-Base interactions energy: -62.314 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.233 local terms energy: -115.783504 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: 4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -157.649569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.649569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.649569 (E_RNA) where: Base-Base interactions energy: -40.306 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.082 local terms energy: -117.804222 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: 3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -170.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.225509 (E_RNA) where: Base-Base interactions energy: -65.219 where: short stacking energy: -64.615 Base-Backbone interact. energy: -0.439 local terms energy: -104.567896 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -547.714851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714851 (E_RNA) where: Base-Base interactions energy: -349.371 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.479 local terms energy: -197.864816 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -464.240770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.240770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.240770 (E_RNA) where: Base-Base interactions energy: -286.130 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.036 local terms energy: -178.307080 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -430.358868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.358868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.358868 (E_RNA) where: Base-Base interactions energy: -269.085 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.455 local terms energy: -165.435157 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -384.740589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740589 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.127 local terms energy: -167.536679 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -216.261539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.261539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.261539 (E_RNA) where: Base-Base interactions energy: -71.876 where: short stacking energy: -69.121 Base-Backbone interact. energy: -0.560 local terms energy: -143.826272 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -248.688817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.688817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.688817 (E_RNA) where: Base-Base interactions energy: -111.218 where: short stacking energy: -63.046 Base-Backbone interact. energy: 0.622 local terms energy: -138.201823 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -27.707 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: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -171.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.685606 (E_RNA) where: Base-Base interactions energy: -45.995 where: short stacking energy: -41.924 Base-Backbone interact. energy: -0.506 local terms energy: -125.183641 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -161.626505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.626505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.626505 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.877 local terms energy: -113.366362 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -11.044 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -148.916372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.916372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.916372 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -23.814 Base-Backbone interact. energy: -0.784 local terms energy: -118.894019 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: 6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -149.536834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.536834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.536834 (E_RNA) where: Base-Base interactions energy: -49.090 where: short stacking energy: -37.260 Base-Backbone interact. energy: -1.563 local terms energy: -98.883967 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: 12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -560.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232402 (E_RNA) where: Base-Base interactions energy: -368.469 where: short stacking energy: -158.941 Base-Backbone interact. energy: 1.649 local terms energy: -193.412503 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -43.106 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -473.336918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.336918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336918 (E_RNA) where: Base-Base interactions energy: -294.968 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.455 local terms energy: -178.079243 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -475.706661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.706661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.706661 (E_RNA) where: Base-Base interactions energy: -294.819 where: short stacking energy: -135.663 Base-Backbone interact. energy: 0.271 local terms energy: -181.158681 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -31.873 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -360.919785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.919785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.919785 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -95.686 Base-Backbone interact. energy: 0.255 local terms energy: -156.455553 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -197.431334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.431334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.431334 (E_RNA) where: Base-Base interactions energy: -55.999 where: short stacking energy: -56.005 Base-Backbone interact. energy: -1.365 local terms energy: -140.067599 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -236.157988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.157988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157988 (E_RNA) where: Base-Base interactions energy: -94.498 where: short stacking energy: -54.214 Base-Backbone interact. energy: 0.131 local terms energy: -141.804514 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -191.982071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.982071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.982071 (E_RNA) where: Base-Base interactions energy: -65.188 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.990 local terms energy: -125.804687 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -165.898953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.898953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.898953 (E_RNA) where: Base-Base interactions energy: -40.887 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.460 local terms energy: -128.786006 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -170.440011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.440011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.440011 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -33.941 Base-Backbone interact. energy: -1.073 local terms energy: -130.576648 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: 7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -155.364415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.364415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.364415 (E_RNA) where: Base-Base interactions energy: -31.123 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.406 local terms energy: -123.835445 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -581.858724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858724 (E_RNA) where: Base-Base interactions energy: -373.539 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.228 local terms energy: -208.091934 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -458.876516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.876516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.876516 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.324 local terms energy: -185.926950 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -492.858268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.858268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858268 (E_RNA) where: Base-Base interactions energy: -315.921 where: short stacking energy: -136.771 Base-Backbone interact. energy: 1.601 local terms energy: -178.538149 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -350.933431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.933431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.933431 (E_RNA) where: Base-Base interactions energy: -193.747 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.489 local terms energy: -156.697247 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -266.825504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.825504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.825504 (E_RNA) where: Base-Base interactions energy: -122.966 where: short stacking energy: -84.491 Base-Backbone interact. energy: 0.353 local terms energy: -145.080840 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -189.444576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444576 (E_RNA) where: Base-Base interactions energy: -63.730 where: short stacking energy: -45.869 Base-Backbone interact. energy: 1.828 local terms energy: -127.542226 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: 6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -198.028799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.028799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.028799 (E_RNA) where: Base-Base interactions energy: -64.653 where: short stacking energy: -60.892 Base-Backbone interact. energy: 1.029 local terms energy: -134.660211 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -161.678963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.678963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.678963 (E_RNA) where: Base-Base interactions energy: -37.955 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.901 local terms energy: -122.823131 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: 3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -154.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.574878 (E_RNA) where: Base-Base interactions energy: -36.443 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.469 local terms energy: -119.051490 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: 12.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -161.058504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.058504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.058504 (E_RNA) where: Base-Base interactions energy: -44.513 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.119 local terms energy: -116.426402 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: 10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -574.895374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895374 (E_RNA) where: Base-Base interactions energy: -371.694 where: short stacking energy: -176.459 Base-Backbone interact. energy: -0.126 local terms energy: -203.205366 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -536.766648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.766648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766648 (E_RNA) where: Base-Base interactions energy: -338.451 where: short stacking energy: -138.505 Base-Backbone interact. energy: 1.292 local terms energy: -200.464448 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -471.570332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.570332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570332 (E_RNA) where: Base-Base interactions energy: -298.671 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.330 local terms energy: -172.845472 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -342.452907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.452907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.452907 (E_RNA) where: Base-Base interactions energy: -182.802 where: short stacking energy: -94.743 Base-Backbone interact. energy: 1.604 local terms energy: -162.500664 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -259.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.440575 (E_RNA) where: Base-Base interactions energy: -104.791 where: short stacking energy: -65.202 Base-Backbone interact. energy: 0.035 local terms energy: -155.414241 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -203.012378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.012378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.012378 (E_RNA) where: Base-Base interactions energy: -77.531 where: short stacking energy: -59.850 Base-Backbone interact. energy: 5.793 local terms energy: -132.150184 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -165.240621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.240621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.240621 (E_RNA) where: Base-Base interactions energy: -50.748 where: short stacking energy: -45.880 Base-Backbone interact. energy: 0.126 local terms energy: -116.287293 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -167.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.849065 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -44.756 Base-Backbone interact. energy: 0.543 local terms energy: -116.675928 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -145.983104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.983104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.983104 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.341 local terms energy: -110.053290 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: 1.989 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -163.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.764717 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.332 local terms energy: -128.586012 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: 5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -576.375548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375548 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.370 local terms energy: -199.797799 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -525.809811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.809811 (E_RNA) where: Base-Base interactions energy: -340.870 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.415 local terms energy: -184.525702 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -457.917264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917264 (E_RNA) where: Base-Base interactions energy: -286.760 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.679 local terms energy: -170.478735 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -316.863639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.863639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.863639 (E_RNA) where: Base-Base interactions energy: -159.420 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.038 local terms energy: -157.825442 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -258.810468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.810468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.810468 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -77.838 Base-Backbone interact. energy: 2.331 local terms energy: -144.222011 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -195.092141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.092141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.092141 (E_RNA) where: Base-Base interactions energy: -55.519 where: short stacking energy: -50.654 Base-Backbone interact. energy: -0.280 local terms energy: -139.292429 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -188.536344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.536344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.536344 (E_RNA) where: Base-Base interactions energy: -58.093 where: short stacking energy: -54.955 Base-Backbone interact. energy: -0.208 local terms energy: -130.235454 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -165.247718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.247718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.247718 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -41.263 Base-Backbone interact. energy: -0.362 local terms energy: -124.313212 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -164.460677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.460677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.460677 (E_RNA) where: Base-Base interactions energy: -30.541 where: short stacking energy: -23.936 Base-Backbone interact. energy: -1.375 local terms energy: -135.869465 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: 10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -148.540443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.540443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.540443 (E_RNA) where: Base-Base interactions energy: -47.690 where: short stacking energy: -38.444 Base-Backbone interact. energy: 1.203 local terms energy: -102.053443 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: 17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -573.757150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757150 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.398 local terms energy: -195.363913 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -36.338 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: 355 Temperature: 0.950000 Total energy: -531.577893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.577893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.577893 (E_RNA) where: Base-Base interactions energy: -347.784 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.434 local terms energy: -183.868585 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -460.242690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.242690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.242690 (E_RNA) where: Base-Base interactions energy: -280.274 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.444 local terms energy: -179.524481 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -325.098955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.098955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.098955 (E_RNA) where: Base-Base interactions energy: -177.304 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.898 local terms energy: -146.896433 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -255.063927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.063927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.063927 (E_RNA) where: Base-Base interactions energy: -114.645 where: short stacking energy: -70.011 Base-Backbone interact. energy: -0.408 local terms energy: -140.645724 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -188.515555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.515555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.515555 (E_RNA) where: Base-Base interactions energy: -56.370 where: short stacking energy: -54.470 Base-Backbone interact. energy: 0.472 local terms energy: -133.732800 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -183.566326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.566326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.566326 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.314 local terms energy: -134.882341 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: 9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -167.937790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.937790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.937790 (E_RNA) where: Base-Base interactions energy: -50.795 where: short stacking energy: -50.795 Base-Backbone interact. energy: -0.407 local terms energy: -118.867514 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: 4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -175.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.685528 (E_RNA) where: Base-Base interactions energy: -55.680 where: short stacking energy: -55.680 Base-Backbone interact. energy: -0.307 local terms energy: -119.942157 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -162.509155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.509155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.509155 (E_RNA) where: Base-Base interactions energy: -47.012 where: short stacking energy: -42.970 Base-Backbone interact. energy: -0.233 local terms energy: -115.263587 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -539.574646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.574646 (E_RNA) where: Base-Base interactions energy: -364.226 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.820 local terms energy: -174.528548 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -30.246 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -570.989431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989431 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.221 local terms energy: -204.180455 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -447.591130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.591130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.591130 (E_RNA) where: Base-Base interactions energy: -275.250 where: short stacking energy: -125.486 Base-Backbone interact. energy: -0.326 local terms energy: -172.043392 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -332.664853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.664853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.664853 (E_RNA) where: Base-Base interactions energy: -182.568 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.207 local terms energy: -150.555366 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -248.550781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.550781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.550781 (E_RNA) where: Base-Base interactions energy: -103.950 where: short stacking energy: -74.622 Base-Backbone interact. energy: -0.578 local terms energy: -144.989490 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -210.072852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.072852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.072852 (E_RNA) where: Base-Base interactions energy: -60.967 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.122 local terms energy: -148.983882 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -197.068935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.068935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.068935 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.790 local terms energy: -135.303363 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -171.500760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.500760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.500760 (E_RNA) where: Base-Base interactions energy: -36.133 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.178 local terms energy: -135.475855 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -167.354648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.354648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.354648 (E_RNA) where: Base-Base interactions energy: -43.063 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.298 local terms energy: -124.713094 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: 6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -148.193083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.193083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.193083 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.470 local terms energy: -117.740390 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: 6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -556.716608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.716608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716608 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.507 local terms energy: -197.755184 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -554.021213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021213 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.236 local terms energy: -184.828086 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -43.606 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -447.868433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.868433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868433 (E_RNA) where: Base-Base interactions energy: -276.025 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.348 local terms energy: -171.495896 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -310.096184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.096184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.096184 (E_RNA) where: Base-Base interactions energy: -157.906 where: short stacking energy: -95.152 Base-Backbone interact. energy: 0.144 local terms energy: -155.430771 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -267.140278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.140278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.140278 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.686 local terms energy: -140.518218 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -194.501080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.501080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.501080 (E_RNA) where: Base-Base interactions energy: -67.998 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.276 local terms energy: -127.655516 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -182.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.585401 (E_RNA) where: Base-Base interactions energy: -69.985 where: short stacking energy: -48.742 Base-Backbone interact. energy: -0.140 local terms energy: -112.460054 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: 8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -171.027631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.027631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.027631 (E_RNA) where: Base-Base interactions energy: -51.050 where: short stacking energy: -46.752 Base-Backbone interact. energy: -0.417 local terms energy: -121.532497 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -162.472201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.472201 (E_RNA) where: Base-Base interactions energy: -36.126 where: short stacking energy: -26.454 Base-Backbone interact. energy: -0.546 local terms energy: -127.032250 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -147.045418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.045418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.045418 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -37.507 Base-Backbone interact. energy: 0.656 local terms energy: -109.733288 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: 9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -567.398176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398176 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.181 local terms energy: -199.297071 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -28.791 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -530.353208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353208 (E_RNA) where: Base-Base interactions energy: -335.844 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.549 local terms energy: -195.022280 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -31.152 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: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -445.360296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.360296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.360296 (E_RNA) where: Base-Base interactions energy: -273.871 where: short stacking energy: -124.614 Base-Backbone interact. energy: -2.353 local terms energy: -169.136404 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -32.162 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -314.123083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.123083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.123083 (E_RNA) where: Base-Base interactions energy: -161.692 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.133 local terms energy: -154.040453 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -260.374204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.374204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.374204 (E_RNA) where: Base-Base interactions energy: -106.865 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.634 local terms energy: -152.875158 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -190.296487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.296487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296487 (E_RNA) where: Base-Base interactions energy: -64.062 where: short stacking energy: -51.813 Base-Backbone interact. energy: 0.814 local terms energy: -127.222400 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -190.751549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.751549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.751549 (E_RNA) where: Base-Base interactions energy: -52.263 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.159 local terms energy: -139.188068 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -171.203165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.203165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.203165 (E_RNA) where: Base-Base interactions energy: -47.771 where: short stacking energy: -47.871 Base-Backbone interact. energy: 2.382 local terms energy: -125.814023 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: 7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -162.146806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.146806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.146806 (E_RNA) where: Base-Base interactions energy: -41.001 where: short stacking energy: -37.219 Base-Backbone interact. energy: -0.362 local terms energy: -121.437478 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: 14.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -171.016245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.016245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.016245 (E_RNA) where: Base-Base interactions energy: -49.183 where: short stacking energy: -48.079 Base-Backbone interact. energy: 0.501 local terms energy: -122.333794 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: 5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -571.832099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832099 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -162.086 Base-Backbone interact. energy: 0.910 local terms energy: -197.702664 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -542.842751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.842751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842751 (E_RNA) where: Base-Base interactions energy: -345.720 where: short stacking energy: -161.596 Base-Backbone interact. energy: 0.558 local terms energy: -199.071913 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -40.648 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -427.675935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.675935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.675935 (E_RNA) where: Base-Base interactions energy: -266.955 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.379 local terms energy: -160.341761 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -317.373134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.373134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.373134 (E_RNA) where: Base-Base interactions energy: -157.997 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.466 local terms energy: -160.528827 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -272.831660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.831660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.831660 (E_RNA) where: Base-Base interactions energy: -117.872 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.289 local terms energy: -154.670483 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -193.744308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.744308 (E_RNA) where: Base-Base interactions energy: -65.658 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.395 local terms energy: -128.880269 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -183.423389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.423389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.423389 (E_RNA) where: Base-Base interactions energy: -49.452 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.331 local terms energy: -133.640454 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -168.224920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.224920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.224920 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -43.124 Base-Backbone interact. energy: 0.119 local terms energy: -122.217488 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: 5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -154.335251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.335251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.335251 (E_RNA) where: Base-Base interactions energy: -48.260 where: short stacking energy: -41.929 Base-Backbone interact. energy: 1.439 local terms energy: -108.011877 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -14.726 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: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -165.153768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.153768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.153768 (E_RNA) where: Base-Base interactions energy: -43.350 where: short stacking energy: -37.892 Base-Backbone interact. energy: -1.004 local terms energy: -120.799781 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: 6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -544.055291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055291 (E_RNA) where: Base-Base interactions energy: -368.255 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.418 local terms energy: -175.382710 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -27.349 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -544.907897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.907897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907897 (E_RNA) where: Base-Base interactions energy: -347.150 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.464 local terms energy: -197.871558 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -435.061164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.061164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.061164 (E_RNA) where: Base-Base interactions energy: -276.064 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.397 local terms energy: -160.074694 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -367.715488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.715488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.715488 (E_RNA) where: Base-Base interactions energy: -190.276 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.341 local terms energy: -177.681785 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -271.526037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.526037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.526037 (E_RNA) where: Base-Base interactions energy: -140.794 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.342 local terms energy: -130.390869 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -186.276764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.276764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276764 (E_RNA) where: Base-Base interactions energy: -50.074 where: short stacking energy: -45.570 Base-Backbone interact. energy: 0.397 local terms energy: -137.753448 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -201.895567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.895567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.895567 (E_RNA) where: Base-Base interactions energy: -72.337 where: short stacking energy: -60.041 Base-Backbone interact. energy: -0.072 local terms energy: -131.513617 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -167.867358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.867358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.867358 (E_RNA) where: Base-Base interactions energy: -44.123 where: short stacking energy: -30.497 Base-Backbone interact. energy: 0.703 local terms energy: -124.765497 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: 3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -155.857600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.857600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.857600 (E_RNA) where: Base-Base interactions energy: -36.493 where: short stacking energy: -29.645 Base-Backbone interact. energy: -0.780 local terms energy: -118.585037 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: 2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -166.645765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.645765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.645765 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -23.812 Base-Backbone interact. energy: 1.082 local terms energy: -134.092603 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: 5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -556.912420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.912420 (E_RNA) where: Base-Base interactions energy: -355.096 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.359 local terms energy: -201.457876 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -530.303649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.303649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.303649 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.991 local terms energy: -192.634883 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -447.775808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.775808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.775808 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.535 local terms energy: -164.152028 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -346.789832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.789832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.789832 (E_RNA) where: Base-Base interactions energy: -191.756 where: short stacking energy: -104.795 Base-Backbone interact. energy: 0.598 local terms energy: -155.631678 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -18.163 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -256.753819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.753819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.753819 (E_RNA) where: Base-Base interactions energy: -119.525 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.140 local terms energy: -137.759114 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -192.893913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.893913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.893913 (E_RNA) where: Base-Base interactions energy: -65.537 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.463 local terms energy: -128.968780 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -184.589630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.589630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.589630 (E_RNA) where: Base-Base interactions energy: -54.125 where: short stacking energy: -45.946 Base-Backbone interact. energy: -0.559 local terms energy: -129.906246 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -159.372723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.372723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.372723 (E_RNA) where: Base-Base interactions energy: -49.667 where: short stacking energy: -40.496 Base-Backbone interact. energy: 3.662 local terms energy: -113.367625 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: 4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -154.459245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.459245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.459245 (E_RNA) where: Base-Base interactions energy: -52.268 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.469 local terms energy: -102.798106 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: 3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -160.797196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.797196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.797196 (E_RNA) where: Base-Base interactions energy: -42.163 where: short stacking energy: -41.680 Base-Backbone interact. energy: -0.307 local terms energy: -118.327597 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -550.472617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.472617 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.245 local terms energy: -190.953428 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -535.148247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.148247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148247 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.528 local terms energy: -179.463362 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -445.767578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.767578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.767578 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.752 local terms energy: -179.392074 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -327.661146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.661146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.661146 (E_RNA) where: Base-Base interactions energy: -163.772 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.549 local terms energy: -163.568063 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -275.122861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.122861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.122861 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -86.035 Base-Backbone interact. energy: 0.213 local terms energy: -141.309930 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -214.809637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.809637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.809637 (E_RNA) where: Base-Base interactions energy: -80.016 where: short stacking energy: -68.030 Base-Backbone interact. energy: 0.139 local terms energy: -134.932002 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.070 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -189.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.681408 (E_RNA) where: Base-Base interactions energy: -59.311 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.190 local terms energy: -130.180506 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -170.288721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.288721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.288721 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.128 local terms energy: -116.742895 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -151.181899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.181899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.181899 (E_RNA) where: Base-Base interactions energy: -39.548 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.739 local terms energy: -110.895075 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: 13.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -178.309690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.309690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.309690 (E_RNA) where: Base-Base interactions energy: -52.069 where: short stacking energy: -32.291 Base-Backbone interact. energy: -0.538 local terms energy: -127.019060 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -18.782 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: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -537.388251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.388251 (E_RNA) where: Base-Base interactions energy: -337.494 where: short stacking energy: -160.410 Base-Backbone interact. energy: 0.027 local terms energy: -199.921834 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -512.118257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.118257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.118257 (E_RNA) where: Base-Base interactions energy: -303.462 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.813 local terms energy: -207.843681 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -429.316396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.316396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.316396 (E_RNA) where: Base-Base interactions energy: -263.173 where: short stacking energy: -116.127 Base-Backbone interact. energy: 1.463 local terms energy: -168.534998 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -314.074970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.074970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.074970 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -89.515 Base-Backbone interact. energy: -0.377 local terms energy: -159.772971 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -266.903249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.903249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903249 (E_RNA) where: Base-Base interactions energy: -136.569 where: short stacking energy: -64.264 Base-Backbone interact. energy: -1.307 local terms energy: -129.027314 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -204.837635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.837635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837635 (E_RNA) where: Base-Base interactions energy: -65.380 where: short stacking energy: -63.281 Base-Backbone interact. energy: 0.012 local terms energy: -139.469076 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -175.096288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.096288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.096288 (E_RNA) where: Base-Base interactions energy: -52.631 where: short stacking energy: -51.896 Base-Backbone interact. energy: -0.505 local terms energy: -121.960954 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -173.415854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.415854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.415854 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -41.696 Base-Backbone interact. energy: -0.169 local terms energy: -124.674976 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -154.094643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.094643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.094643 (E_RNA) where: Base-Base interactions energy: -46.351 where: short stacking energy: -41.828 Base-Backbone interact. energy: 1.751 local terms energy: -110.122776 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: 1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -146.595535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.595535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.595535 (E_RNA) where: Base-Base interactions energy: -25.152 where: short stacking energy: -25.680 Base-Backbone interact. energy: 0.051 local terms energy: -121.495063 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: 8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -559.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677624 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.435 local terms energy: -187.019130 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.639 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -491.126540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.126540 (E_RNA) where: Base-Base interactions energy: -302.631 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.845 local terms energy: -187.650402 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -432.511728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.511728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.511728 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.160 local terms energy: -164.894405 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -289.725101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.725101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.725101 (E_RNA) where: Base-Base interactions energy: -135.930 where: short stacking energy: -68.290 Base-Backbone interact. energy: -0.506 local terms energy: -153.288846 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -277.779421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.779421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.779421 (E_RNA) where: Base-Base interactions energy: -133.174 where: short stacking energy: -66.130 Base-Backbone interact. energy: -0.502 local terms energy: -146.204315 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -216.167744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.167744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.167744 (E_RNA) where: Base-Base interactions energy: -72.502 where: short stacking energy: -59.652 Base-Backbone interact. energy: -0.661 local terms energy: -143.005170 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -175.864916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.864916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.864916 (E_RNA) where: Base-Base interactions energy: -48.602 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.329 local terms energy: -129.590005 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -179.057623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.057623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.057623 (E_RNA) where: Base-Base interactions energy: -49.162 where: short stacking energy: -41.159 Base-Backbone interact. energy: 2.050 local terms energy: -131.945231 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: 2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -161.828087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.828087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.828087 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.065 local terms energy: -122.066241 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -150.125351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.125351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.125351 (E_RNA) where: Base-Base interactions energy: -41.743 where: short stacking energy: -34.007 Base-Backbone interact. energy: 1.774 local terms energy: -110.156705 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: 9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -560.148699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148699 (E_RNA) where: Base-Base interactions energy: -348.554 where: short stacking energy: -166.994 Base-Backbone interact. energy: 0.018 local terms energy: -211.612323 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -514.153708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.153708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.153708 (E_RNA) where: Base-Base interactions energy: -325.582 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.517 local terms energy: -188.055392 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -447.606574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.606574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.606574 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.897 local terms energy: -167.291436 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -306.396066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.396066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396066 (E_RNA) where: Base-Base interactions energy: -132.356 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.394 local terms energy: -174.252928 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -293.411303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.411303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.411303 (E_RNA) where: Base-Base interactions energy: -153.597 where: short stacking energy: -81.646 Base-Backbone interact. energy: -0.334 local terms energy: -139.480759 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -206.904352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.904352 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.067 local terms energy: -135.990253 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -192.090075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.090075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.090075 (E_RNA) where: Base-Base interactions energy: -66.387 where: short stacking energy: -50.353 Base-Backbone interact. energy: -1.220 local terms energy: -124.483508 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -164.418114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.418114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.418114 (E_RNA) where: Base-Base interactions energy: -34.234 where: short stacking energy: -29.007 Base-Backbone interact. energy: 0.960 local terms energy: -131.144591 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: 1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -156.635806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.635806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.635806 (E_RNA) where: Base-Base interactions energy: -55.698 where: short stacking energy: -46.504 Base-Backbone interact. energy: 0.686 local terms energy: -102.571428 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -158.241343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.241343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.241343 (E_RNA) where: Base-Base interactions energy: -25.907 where: short stacking energy: -24.629 Base-Backbone interact. energy: -0.293 local terms energy: -132.491224 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -552.510951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.510951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510951 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.644 local terms energy: -180.667118 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -547.561648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561648 (E_RNA) where: Base-Base interactions energy: -344.552 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.066 local terms energy: -202.943652 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -40.215 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -448.542109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.542109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.542109 (E_RNA) where: Base-Base interactions energy: -272.707 where: short stacking energy: -123.338 Base-Backbone interact. energy: -0.636 local terms energy: -177.553012 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -269.772172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.772172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.772172 (E_RNA) where: Base-Base interactions energy: -124.930 where: short stacking energy: -77.004 Base-Backbone interact. energy: -0.511 local terms energy: -144.330751 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -195.205822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.205822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.205822 (E_RNA) where: Base-Base interactions energy: -51.899 where: short stacking energy: -51.220 Base-Backbone interact. energy: 0.328 local terms energy: -143.634052 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -264.984654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.984654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.984654 (E_RNA) where: Base-Base interactions energy: -129.469 where: short stacking energy: -66.593 Base-Backbone interact. energy: 1.038 local terms energy: -136.553479 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -195.114261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.114261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.114261 (E_RNA) where: Base-Base interactions energy: -55.089 where: short stacking energy: -54.707 Base-Backbone interact. energy: -0.392 local terms energy: -139.632964 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -160.983477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.983477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.983477 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -46.166 Base-Backbone interact. energy: 0.190 local terms energy: -114.773280 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: 8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -162.660173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.660173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.660173 (E_RNA) where: Base-Base interactions energy: -50.023 where: short stacking energy: -37.999 Base-Backbone interact. energy: 3.544 local terms energy: -116.185559 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: 9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -145.333217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.333217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.333217 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -43.591 Base-Backbone interact. energy: -0.580 local terms energy: -96.309216 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: 9.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -568.731469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731469 (E_RNA) where: Base-Base interactions energy: -371.357 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.255 local terms energy: -197.343584 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -529.805110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805110 (E_RNA) where: Base-Base interactions energy: -329.379 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.177 local terms energy: -200.248696 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -439.245506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.245506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.245506 (E_RNA) where: Base-Base interactions energy: -274.570 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.597 local terms energy: -164.078565 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -324.623787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.623787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.623787 (E_RNA) where: Base-Base interactions energy: -166.178 where: short stacking energy: -91.877 Base-Backbone interact. energy: 0.488 local terms energy: -158.933688 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -208.478359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478359 (E_RNA) where: Base-Base interactions energy: -75.346 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.536 local terms energy: -132.646493 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: 4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -290.810401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.810401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.810401 (E_RNA) where: Base-Base interactions energy: -147.287 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.386 local terms energy: -144.383575 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -181.824305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.824305 (E_RNA) where: Base-Base interactions energy: -51.906 where: short stacking energy: -48.552 Base-Backbone interact. energy: -0.887 local terms energy: -131.766793 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -157.064281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.064281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.064281 (E_RNA) where: Base-Base interactions energy: -48.770 where: short stacking energy: -41.665 Base-Backbone interact. energy: -1.208 local terms energy: -110.929085 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: 3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -163.150018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.150018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.150018 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -27.376 Base-Backbone interact. energy: -0.548 local terms energy: -122.562079 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: 13.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -153.073908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.073908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.073908 (E_RNA) where: Base-Base interactions energy: -38.841 where: short stacking energy: -39.241 Base-Backbone interact. energy: 0.982 local terms energy: -120.855439 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.662 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: 5.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -566.795010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795010 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.270 local terms energy: -197.977066 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -538.533335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.533335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.533335 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.091 local terms energy: -186.762496 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -428.393057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.393057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.393057 (E_RNA) where: Base-Base interactions energy: -273.628 where: short stacking energy: -124.618 Base-Backbone interact. energy: -0.409 local terms energy: -156.183185 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -280.441407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.441407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.441407 (E_RNA) where: Base-Base interactions energy: -124.750 where: short stacking energy: -85.515 Base-Backbone interact. energy: 1.035 local terms energy: -156.726718 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -294.473800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.473800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.473800 (E_RNA) where: Base-Base interactions energy: -142.826 where: short stacking energy: -93.119 Base-Backbone interact. energy: 0.054 local terms energy: -151.701268 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -13.809 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -193.436917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.436917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.436917 (E_RNA) where: Base-Base interactions energy: -55.609 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.180 local terms energy: -137.647474 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -189.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.422966 (E_RNA) where: Base-Base interactions energy: -63.953 where: short stacking energy: -60.388 Base-Backbone interact. energy: 0.149 local terms energy: -125.618622 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: 2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -190.102415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.102415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.102415 (E_RNA) where: Base-Base interactions energy: -52.634 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.506 local terms energy: -136.962265 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -164.449012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.449012 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -48.888 Base-Backbone interact. energy: 0.537 local terms energy: -112.922223 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: 8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -157.586543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.586543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.586543 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.467 local terms energy: -119.729986 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: 8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -542.854835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854835 (E_RNA) where: Base-Base interactions energy: -344.569 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.403 local terms energy: -198.177995 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -32.470 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: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -562.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264109 (E_RNA) where: Base-Base interactions energy: -359.107 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.368 local terms energy: -202.789325 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -441.463260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.463260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463260 (E_RNA) where: Base-Base interactions energy: -274.808 where: short stacking energy: -121.605 Base-Backbone interact. energy: -0.429 local terms energy: -166.981227 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -326.812961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.812961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.812961 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -98.803 Base-Backbone interact. energy: -0.366 local terms energy: -171.284595 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -302.923924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.923924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.923924 (E_RNA) where: Base-Base interactions energy: -147.383 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.237 local terms energy: -155.870919 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -191.538137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.538137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.538137 (E_RNA) where: Base-Base interactions energy: -45.906 where: short stacking energy: -45.906 Base-Backbone interact. energy: 0.556 local terms energy: -146.631338 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -28.400 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: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -182.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.361995 (E_RNA) where: Base-Base interactions energy: -59.011 where: short stacking energy: -47.570 Base-Backbone interact. energy: -1.369 local terms energy: -121.981951 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: 2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -177.766618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.766618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.766618 (E_RNA) where: Base-Base interactions energy: -59.711 where: short stacking energy: -49.884 Base-Backbone interact. energy: 0.171 local terms energy: -118.275132 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -151.400770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.400770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.400770 (E_RNA) where: Base-Base interactions energy: -30.292 where: short stacking energy: -22.803 Base-Backbone interact. energy: 0.746 local terms energy: -121.938496 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: 13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -151.713865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.713865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.713865 (E_RNA) where: Base-Base interactions energy: -37.303 where: short stacking energy: -22.460 Base-Backbone interact. energy: -0.501 local terms energy: -113.909725 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: 6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -576.083642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083642 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.066 local terms energy: -204.635452 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -529.722523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.722523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.722523 (E_RNA) where: Base-Base interactions energy: -337.521 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.925 local terms energy: -191.870794 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -445.530971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.530971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.530971 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.406 local terms energy: -178.481915 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -334.301791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.301791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.301791 (E_RNA) where: Base-Base interactions energy: -176.469 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.123 local terms energy: -158.304429 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -290.786009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.786009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.786009 (E_RNA) where: Base-Base interactions energy: -133.107 where: short stacking energy: -77.654 Base-Backbone interact. energy: 0.399 local terms energy: -159.080628 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -12.806 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -183.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.343277 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.188 local terms energy: -139.736678 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -25.438 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -190.367644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.367644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.367644 (E_RNA) where: Base-Base interactions energy: -54.719 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.446 local terms energy: -136.294638 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -180.966872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.966872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.966872 (E_RNA) where: Base-Base interactions energy: -46.925 where: short stacking energy: -38.917 Base-Backbone interact. energy: 1.734 local terms energy: -135.776141 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -165.406931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.406931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.406931 (E_RNA) where: Base-Base interactions energy: -38.372 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.445 local terms energy: -126.589900 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: 2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -150.954110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.954110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.954110 (E_RNA) where: Base-Base interactions energy: -26.665 where: short stacking energy: -21.973 Base-Backbone interact. energy: 1.853 local terms energy: -126.142104 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: 10.863 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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -574.948724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948724 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.738 local terms energy: -196.157936 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -513.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744378 (E_RNA) where: Base-Base interactions energy: -325.438 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.273 local terms energy: -188.033310 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -34.638 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -452.549799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.549799 (E_RNA) where: Base-Base interactions energy: -277.888 where: short stacking energy: -125.441 Base-Backbone interact. energy: 0.058 local terms energy: -174.719807 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -299.279666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.279666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.279666 (E_RNA) where: Base-Base interactions energy: -146.352 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.226 local terms energy: -153.887419 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -310.262469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.262469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.262469 (E_RNA) where: Base-Base interactions energy: -144.193 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.602 local terms energy: -165.784837 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -211.049899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.049899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.049899 (E_RNA) where: Base-Base interactions energy: -77.613 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.136 local terms energy: -133.301020 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -184.354818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.354818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.354818 (E_RNA) where: Base-Base interactions energy: -59.941 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.324 local terms energy: -124.089878 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -184.820635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.820635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.820635 (E_RNA) where: Base-Base interactions energy: -60.289 where: short stacking energy: -51.165 Base-Backbone interact. energy: -0.179 local terms energy: -125.709198 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -158.267313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.267313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.267313 (E_RNA) where: Base-Base interactions energy: -41.945 where: short stacking energy: -40.141 Base-Backbone interact. energy: -0.537 local terms energy: -115.785487 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: 5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -142.630597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.630597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.630597 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.540 local terms energy: -106.609827 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: 6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -565.271980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.271980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271980 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.326 local terms energy: -203.988548 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -562.234218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234218 (E_RNA) where: Base-Base interactions energy: -360.266 where: short stacking energy: -162.831 Base-Backbone interact. energy: 0.306 local terms energy: -202.274425 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -431.184148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.184148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.184148 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.413 local terms energy: -166.063099 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -313.261359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.261359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.261359 (E_RNA) where: Base-Base interactions energy: -160.793 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.136 local terms energy: -152.670183 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -324.730992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.730992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.730992 (E_RNA) where: Base-Base interactions energy: -174.163 where: short stacking energy: -95.463 Base-Backbone interact. energy: -0.399 local terms energy: -151.068480 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -194.272915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.272915 (E_RNA) where: Base-Base interactions energy: -68.258 where: short stacking energy: -53.432 Base-Backbone interact. energy: -1.623 local terms energy: -124.392299 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: 1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -188.498364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.498364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.498364 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.292 local terms energy: -125.228126 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -170.582145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.582145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.582145 (E_RNA) where: Base-Base interactions energy: -44.982 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.385 local terms energy: -127.075677 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: 7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -171.932265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.932265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.932265 (E_RNA) where: Base-Base interactions energy: -46.967 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.507 local terms energy: -124.458321 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -155.663149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.663149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.663149 (E_RNA) where: Base-Base interactions energy: -39.132 where: short stacking energy: -38.989 Base-Backbone interact. energy: -0.513 local terms energy: -116.570299 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -564.915996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915996 (E_RNA) where: Base-Base interactions energy: -367.633 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.112 local terms energy: -197.171115 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -40.141 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -552.389331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389331 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -162.351 Base-Backbone interact. energy: 1.819 local terms energy: -192.454104 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -439.985342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.985342 (E_RNA) where: Base-Base interactions energy: -268.299 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.042 local terms energy: -172.951308 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -296.617116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.617116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.617116 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.657 local terms energy: -150.634523 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -260.660170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.660170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660170 (E_RNA) where: Base-Base interactions energy: -128.717 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.304 local terms energy: -132.446000 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -201.804159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.804159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.804159 (E_RNA) where: Base-Base interactions energy: -74.076 where: short stacking energy: -45.028 Base-Backbone interact. energy: -1.667 local terms energy: -126.534452 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: 4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -187.783179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.783179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.783179 (E_RNA) where: Base-Base interactions energy: -55.360 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.637 local terms energy: -131.786561 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -176.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.694942 (E_RNA) where: Base-Base interactions energy: -54.201 where: short stacking energy: -51.651 Base-Backbone interact. energy: 2.135 local terms energy: -124.629003 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -158.688163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.688163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.688163 (E_RNA) where: Base-Base interactions energy: -51.353 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.433 local terms energy: -108.483868 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -16.912 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: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -157.445745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.445745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.445745 (E_RNA) where: Base-Base interactions energy: -44.111 where: short stacking energy: -42.610 Base-Backbone interact. energy: 2.345 local terms energy: -117.698068 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.816 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: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -554.922081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922081 (E_RNA) where: Base-Base interactions energy: -353.529 where: short stacking energy: -155.500 Base-Backbone interact. energy: -1.884 local terms energy: -200.155478 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -554.684058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684058 (E_RNA) where: Base-Base interactions energy: -359.175 where: short stacking energy: -160.634 Base-Backbone interact. energy: -2.104 local terms energy: -193.404972 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -467.516077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.516077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.516077 (E_RNA) where: Base-Base interactions energy: -287.640 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.138 local terms energy: -179.833979 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -323.586333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.586333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.586333 (E_RNA) where: Base-Base interactions energy: -169.320 where: short stacking energy: -84.286 Base-Backbone interact. energy: -0.466 local terms energy: -154.907364 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -274.261126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.261126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.261126 (E_RNA) where: Base-Base interactions energy: -130.088 where: short stacking energy: -80.945 Base-Backbone interact. energy: 1.193 local terms energy: -145.968589 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -184.063352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.063352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.063352 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -43.242 Base-Backbone interact. energy: 0.596 local terms energy: -138.687529 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: 4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -208.767797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.767797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.767797 (E_RNA) where: Base-Base interactions energy: -66.073 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.208 local terms energy: -142.486765 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -2.856 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -182.946193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.946193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.946193 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -44.947 Base-Backbone interact. energy: 0.096 local terms energy: -127.837318 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -157.117430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.117430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.117430 (E_RNA) where: Base-Base interactions energy: -40.301 where: short stacking energy: -38.416 Base-Backbone interact. energy: 0.154 local terms energy: -119.251868 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -24.213 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: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -153.637306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.637306 (E_RNA) where: Base-Base interactions energy: -28.052 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.452 local terms energy: -125.133804 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -1.489 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: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -548.263830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.263830 (E_RNA) where: Base-Base interactions energy: -348.786 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.619 local terms energy: -199.072946 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -549.662325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.662325 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.181 local terms energy: -203.840390 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -33.564 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -445.855860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.855860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.855860 (E_RNA) where: Base-Base interactions energy: -272.808 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.435 local terms energy: -174.113819 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -351.334187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.334187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.334187 (E_RNA) where: Base-Base interactions energy: -198.400 where: short stacking energy: -86.522 Base-Backbone interact. energy: 0.481 local terms energy: -153.415243 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -255.166401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.166401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.166401 (E_RNA) where: Base-Base interactions energy: -106.514 where: short stacking energy: -64.474 Base-Backbone interact. energy: -0.238 local terms energy: -148.918619 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -196.218439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.218439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.218439 (E_RNA) where: Base-Base interactions energy: -76.597 where: short stacking energy: -72.432 Base-Backbone interact. energy: -0.610 local terms energy: -119.011234 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -185.057573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.057573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.057573 (E_RNA) where: Base-Base interactions energy: -73.405 where: short stacking energy: -63.118 Base-Backbone interact. energy: 1.048 local terms energy: -115.065572 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -174.843186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.843186 (E_RNA) where: Base-Base interactions energy: -44.136 where: short stacking energy: -40.286 Base-Backbone interact. energy: -0.422 local terms energy: -131.403637 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -172.189768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.189768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.189768 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -40.611 Base-Backbone interact. energy: -0.388 local terms energy: -119.460865 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: 2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -146.919535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.919535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.919535 (E_RNA) where: Base-Base interactions energy: -38.850 where: short stacking energy: -28.763 Base-Backbone interact. energy: -0.302 local terms energy: -108.427517 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: 5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -552.520144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520144 (E_RNA) where: Base-Base interactions energy: -357.719 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.417 local terms energy: -194.383457 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -537.868879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.868879 (E_RNA) where: Base-Base interactions energy: -335.343 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.706 local terms energy: -202.309952 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -459.330210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.330210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.330210 (E_RNA) where: Base-Base interactions energy: -277.658 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.622 local terms energy: -181.049859 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -34.544 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -322.831259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.831259 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.683 local terms energy: -148.896367 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -256.099754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.099754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.099754 (E_RNA) where: Base-Base interactions energy: -114.485 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.291 local terms energy: -141.671696 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -195.968733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.968733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.968733 (E_RNA) where: Base-Base interactions energy: -53.962 where: short stacking energy: -48.312 Base-Backbone interact. energy: 2.335 local terms energy: -145.973403 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -173.226607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.226607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.226607 (E_RNA) where: Base-Base interactions energy: -45.888 where: short stacking energy: -41.883 Base-Backbone interact. energy: -1.236 local terms energy: -126.102183 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: 3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -174.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.274070 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -45.303 Base-Backbone interact. energy: -1.035 local terms energy: -126.463911 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -176.107939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.107939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.107939 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -41.691 Base-Backbone interact. energy: -0.143 local terms energy: -121.837233 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -151.101895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.101895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.101895 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -32.453 Base-Backbone interact. energy: 0.412 local terms energy: -110.879847 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: 9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -567.638303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.638303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638303 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.068 local terms energy: -192.610244 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -29.095 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: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -508.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524887 (E_RNA) where: Base-Base interactions energy: -330.374 where: short stacking energy: -142.233 Base-Backbone interact. energy: -0.556 local terms energy: -179.225409 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -452.220429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.220429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.220429 (E_RNA) where: Base-Base interactions energy: -273.666 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.397 local terms energy: -179.096295 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -315.230024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.230024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.230024 (E_RNA) where: Base-Base interactions energy: -157.209 where: short stacking energy: -87.897 Base-Backbone interact. energy: 2.993 local terms energy: -161.014255 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -259.618916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.618916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.618916 (E_RNA) where: Base-Base interactions energy: -110.298 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.022 local terms energy: -149.451478 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -189.427648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.427648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.427648 (E_RNA) where: Base-Base interactions energy: -54.886 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.897 local terms energy: -133.943081 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -188.294068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.294068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.294068 (E_RNA) where: Base-Base interactions energy: -67.920 where: short stacking energy: -55.601 Base-Backbone interact. energy: 1.117 local terms energy: -121.545987 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -176.268041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.268041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.268041 (E_RNA) where: Base-Base interactions energy: -56.309 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.230 local terms energy: -119.916110 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -162.121599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.121599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.121599 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -36.180 Base-Backbone interact. energy: -0.749 local terms energy: -121.569843 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: 8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -151.649944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.649944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.649944 (E_RNA) where: Base-Base interactions energy: -28.670 where: short stacking energy: -29.874 Base-Backbone interact. energy: -0.985 local terms energy: -121.994853 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: 8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -571.255454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255454 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -164.594 Base-Backbone interact. energy: -2.536 local terms energy: -201.001605 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -42.374 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -503.018508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.018508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.018508 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.083 local terms energy: -200.071118 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -37.145 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -448.782832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.782832 (E_RNA) where: Base-Base interactions energy: -270.864 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.183 local terms energy: -177.810931 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -301.652595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.652595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.652595 (E_RNA) where: Base-Base interactions energy: -145.732 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.928 local terms energy: -154.991693 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -208.077228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.077228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.077228 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -54.405 Base-Backbone interact. energy: -0.349 local terms energy: -142.648282 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -244.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.748346 (E_RNA) where: Base-Base interactions energy: -96.235 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.249 local terms energy: -148.264776 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -178.886939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.886939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.886939 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -43.237 Base-Backbone interact. energy: 0.206 local terms energy: -126.624804 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -191.370280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.370280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.370280 (E_RNA) where: Base-Base interactions energy: -59.802 where: short stacking energy: -59.203 Base-Backbone interact. energy: -1.671 local terms energy: -129.897672 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -6.191 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -157.601599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.601599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.601599 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -35.226 Base-Backbone interact. energy: 0.250 local terms energy: -112.109725 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: 10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -148.917052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.917052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.917052 (E_RNA) where: Base-Base interactions energy: -35.511 where: short stacking energy: -30.850 Base-Backbone interact. energy: -0.568 local terms energy: -112.837699 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 12.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -564.737611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737611 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.171 local terms energy: -190.286481 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -469.472781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.472781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.472781 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.296 local terms energy: -182.235291 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -484.118010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.118010 (E_RNA) where: Base-Base interactions energy: -307.520 where: short stacking energy: -118.429 Base-Backbone interact. energy: -1.134 local terms energy: -177.828230 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -331.609849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.609849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.609849 (E_RNA) where: Base-Base interactions energy: -167.790 where: short stacking energy: -95.873 Base-Backbone interact. energy: -0.461 local terms energy: -163.358044 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -207.625512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.625512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625512 (E_RNA) where: Base-Base interactions energy: -66.449 where: short stacking energy: -64.904 Base-Backbone interact. energy: 0.583 local terms energy: -141.760223 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -2.985 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -256.340274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.340274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.340274 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -68.376 Base-Backbone interact. energy: 1.708 local terms energy: -153.562939 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -185.507024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.507024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.507024 (E_RNA) where: Base-Base interactions energy: -51.426 where: short stacking energy: -50.609 Base-Backbone interact. energy: 0.502 local terms energy: -134.583047 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -195.430343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.430343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.430343 (E_RNA) where: Base-Base interactions energy: -68.911 where: short stacking energy: -41.731 Base-Backbone interact. energy: 0.620 local terms energy: -129.062517 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: 6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -159.167190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.167190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.167190 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.440 local terms energy: -109.064901 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: 6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -150.082694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.082694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.082694 (E_RNA) where: Base-Base interactions energy: -38.132 where: short stacking energy: -35.504 Base-Backbone interact. energy: -0.270 local terms energy: -112.203743 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: 8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -561.108816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.108816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.108816 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -160.520 Base-Backbone interact. energy: 3.397 local terms energy: -196.674955 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -29.807 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: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -454.552446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.552446 (E_RNA) where: Base-Base interactions energy: -274.003 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.781 local terms energy: -180.515941 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -500.179552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.179552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179552 (E_RNA) where: Base-Base interactions energy: -322.037 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.411 local terms energy: -177.875299 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -312.019333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.019333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.019333 (E_RNA) where: Base-Base interactions energy: -151.435 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.113 local terms energy: -160.470762 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -256.464747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.464747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.464747 (E_RNA) where: Base-Base interactions energy: -113.142 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.333 local terms energy: -142.990249 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -218.629483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.629483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.629483 (E_RNA) where: Base-Base interactions energy: -96.417 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.260 local terms energy: -122.669575 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -22.494 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: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -217.370359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.370359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.370359 (E_RNA) where: Base-Base interactions energy: -83.432 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.437 local terms energy: -133.641430 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: 8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -179.352879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.352879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.352879 (E_RNA) where: Base-Base interactions energy: -51.343 where: short stacking energy: -49.368 Base-Backbone interact. energy: 0.546 local terms energy: -128.555605 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -2.512 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: 380 Temperature: 1.300000 Total energy: -158.632184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.632184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.632184 (E_RNA) where: Base-Base interactions energy: -42.570 where: short stacking energy: -36.275 Base-Backbone interact. energy: -0.329 local terms energy: -117.433754 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: 8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -148.874457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.874457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.874457 (E_RNA) where: Base-Base interactions energy: -35.218 where: short stacking energy: -33.570 Base-Backbone interact. energy: -0.582 local terms energy: -113.073766 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -551.816203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.816203 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -152.694 Base-Backbone interact. energy: -2.393 local terms energy: -196.835951 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -531.783062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.783062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783062 (E_RNA) where: Base-Base interactions energy: -344.132 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.892 local terms energy: -186.759353 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -438.334994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.334994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.334994 (E_RNA) where: Base-Base interactions energy: -259.312 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.096 local terms energy: -178.962616 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -297.979764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.979764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.979764 (E_RNA) where: Base-Base interactions energy: -145.216 where: short stacking energy: -79.087 Base-Backbone interact. energy: -0.121 local terms energy: -152.643100 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -255.865551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.865551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.865551 (E_RNA) where: Base-Base interactions energy: -107.003 where: short stacking energy: -57.418 Base-Backbone interact. energy: -0.096 local terms energy: -150.065490 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -259.699631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.699631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.699631 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -87.674 Base-Backbone interact. energy: 0.444 local terms energy: -131.328289 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -212.019897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.019897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.019897 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -55.002 Base-Backbone interact. energy: -0.853 local terms energy: -123.432043 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -163.916300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.916300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.916300 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -29.331 Base-Backbone interact. energy: -0.864 local terms energy: -120.169894 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: 8.059 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -151.505304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.505304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.505304 (E_RNA) where: Base-Base interactions energy: -34.785 where: short stacking energy: -28.378 Base-Backbone interact. energy: -0.075 local terms energy: -116.644558 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: 9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -147.673749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.673749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.673749 (E_RNA) where: Base-Base interactions energy: -38.670 where: short stacking energy: -27.776 Base-Backbone interact. energy: -0.185 local terms energy: -108.818951 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: 8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -556.025625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.025625 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.189 local terms energy: -195.562669 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -32.552 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -534.935970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.935970 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.179 local terms energy: -191.642673 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -437.047005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.047005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.047005 (E_RNA) where: Base-Base interactions energy: -281.841 where: short stacking energy: -127.274 Base-Backbone interact. energy: -0.289 local terms energy: -154.917609 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -319.153394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.153394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.153394 (E_RNA) where: Base-Base interactions energy: -181.521 where: short stacking energy: -100.035 Base-Backbone interact. energy: 0.423 local terms energy: -138.055396 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -276.864854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.864854 (E_RNA) where: Base-Base interactions energy: -122.122 where: short stacking energy: -68.320 Base-Backbone interact. energy: -0.388 local terms energy: -154.354523 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -10.994 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -264.454958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.454958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.454958 (E_RNA) where: Base-Base interactions energy: -119.164 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.420 local terms energy: -144.871113 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -188.346099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.346099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.346099 (E_RNA) where: Base-Base interactions energy: -59.566 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.193 local terms energy: -128.852723 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -155.480722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.480722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.480722 (E_RNA) where: Base-Base interactions energy: -52.826 where: short stacking energy: -42.024 Base-Backbone interact. energy: -0.310 local terms energy: -102.770782 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -23.575 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: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -156.316582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.316582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.316582 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -26.128 Base-Backbone interact. energy: -0.440 local terms energy: -115.280964 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -159.918711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.918711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.918711 (E_RNA) where: Base-Base interactions energy: -47.371 where: short stacking energy: -43.270 Base-Backbone interact. energy: 2.802 local terms energy: -115.429662 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -572.065902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.065902 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.300 local terms energy: -205.492041 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -546.881149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881149 (E_RNA) where: Base-Base interactions energy: -360.791 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.184 local terms energy: -187.386278 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -443.652885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.652885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.652885 (E_RNA) where: Base-Base interactions energy: -275.837 where: short stacking energy: -125.146 Base-Backbone interact. energy: -1.649 local terms energy: -166.167591 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -31.445 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -329.008398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.008398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.008398 (E_RNA) where: Base-Base interactions energy: -176.180 where: short stacking energy: -97.668 Base-Backbone interact. energy: -0.576 local terms energy: -152.935219 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -269.353769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.353769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.353769 (E_RNA) where: Base-Base interactions energy: -123.894 where: short stacking energy: -84.722 Base-Backbone interact. energy: 0.904 local terms energy: -146.603740 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -228.520118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.520118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.520118 (E_RNA) where: Base-Base interactions energy: -94.250 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.492 local terms energy: -136.074576 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -179.280051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.280051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.280051 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -35.664 Base-Backbone interact. energy: -0.057 local terms energy: -131.770157 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -162.933455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.933455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.933455 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -48.634 Base-Backbone interact. energy: -0.143 local terms energy: -115.660384 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -148.884546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.884546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.884546 (E_RNA) where: Base-Base interactions energy: -40.764 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.493 local terms energy: -108.416899 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -18.472 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: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -156.033343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.033343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.033343 (E_RNA) where: Base-Base interactions energy: -49.449 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.354 local terms energy: -106.229382 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: 4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -547.551030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551030 (E_RNA) where: Base-Base interactions energy: -352.145 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.261 local terms energy: -195.396252 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -548.602746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.602746 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.333 local terms energy: -184.226143 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -423.326021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.326021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.326021 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.350 local terms energy: -172.145950 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -312.410404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.410404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.410404 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -91.254 Base-Backbone interact. energy: 0.180 local terms energy: -141.667039 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -272.023479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.023479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.023479 (E_RNA) where: Base-Base interactions energy: -130.761 where: short stacking energy: -86.794 Base-Backbone interact. energy: -1.307 local terms energy: -139.955677 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -237.001102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.001102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.001102 (E_RNA) where: Base-Base interactions energy: -113.596 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.285 local terms energy: -124.923148 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -176.661636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.661636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.661636 (E_RNA) where: Base-Base interactions energy: -56.613 where: short stacking energy: -43.466 Base-Backbone interact. energy: 1.727 local terms energy: -121.775728 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: 9.418 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -160.713130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713130 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.752 local terms energy: -118.601151 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: 9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -164.504223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.504223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.504223 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -42.377 Base-Backbone interact. energy: -0.287 local terms energy: -109.053390 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -150.071503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.071503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.071503 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -38.316 Base-Backbone interact. energy: -0.904 local terms energy: -109.708080 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -569.263583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263583 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -176.815 Base-Backbone interact. energy: -1.036 local terms energy: -197.460496 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -541.292460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.292460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292460 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.096 local terms energy: -192.938353 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -429.436739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.436739 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.234 local terms energy: -175.188480 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -278.827086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.827086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.827086 (E_RNA) where: Base-Base interactions energy: -120.898 where: short stacking energy: -77.590 Base-Backbone interact. energy: 0.220 local terms energy: -158.148833 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -297.420655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.420655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.420655 (E_RNA) where: Base-Base interactions energy: -158.094 where: short stacking energy: -78.624 Base-Backbone interact. energy: -1.512 local terms energy: -137.981247 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -249.827375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.827375 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -50.502 Base-Backbone interact. energy: 1.156 local terms energy: -128.624584 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -186.642623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.642623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.642623 (E_RNA) where: Base-Base interactions energy: -63.540 where: short stacking energy: -52.343 Base-Backbone interact. energy: -0.566 local terms energy: -122.536443 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: 1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -178.596703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.596703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.596703 (E_RNA) where: Base-Base interactions energy: -45.234 where: short stacking energy: -34.536 Base-Backbone interact. energy: -0.815 local terms energy: -132.547717 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: 11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -163.489589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.489589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.489589 (E_RNA) where: Base-Base interactions energy: -36.732 where: short stacking energy: -28.003 Base-Backbone interact. energy: -0.461 local terms energy: -126.380580 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -173.838794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.838794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.838794 (E_RNA) where: Base-Base interactions energy: -41.348 where: short stacking energy: -40.983 Base-Backbone interact. energy: 0.353 local terms energy: -132.843582 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: 6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -571.224518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224518 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.085 local terms energy: -205.201849 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -525.533742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.533742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.533742 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -145.402 Base-Backbone interact. energy: -1.026 local terms energy: -197.159794 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -455.576135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576135 (E_RNA) where: Base-Base interactions energy: -278.417 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.217 local terms energy: -176.941882 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -297.824067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.824067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824067 (E_RNA) where: Base-Base interactions energy: -148.994 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.571 local terms energy: -149.425474 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -286.169343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.169343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.169343 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -69.207 Base-Backbone interact. energy: -1.072 local terms energy: -144.804542 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -258.283213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.283213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.283213 (E_RNA) where: Base-Base interactions energy: -96.359 where: short stacking energy: -68.005 Base-Backbone interact. energy: 0.709 local terms energy: -163.560007 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -184.395172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.395172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.395172 (E_RNA) where: Base-Base interactions energy: -37.518 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.389 local terms energy: -146.870448 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -161.000015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.000015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.000015 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.936 local terms energy: -121.700090 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: 10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -157.169993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.169993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.169993 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.324 local terms energy: -114.899962 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: 1.535 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: 386 Temperature: 1.350000 Total energy: -157.158757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.158757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.158757 (E_RNA) where: Base-Base interactions energy: -49.385 where: short stacking energy: -28.671 Base-Backbone interact. energy: 0.599 local terms energy: -108.687752 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: 10.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -563.591387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591387 (E_RNA) where: Base-Base interactions energy: -370.582 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.462 local terms energy: -192.761591 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -24.709 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: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -524.457400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.457400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457400 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -133.449 Base-Backbone interact. energy: -2.288 local terms energy: -193.851786 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -429.062353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.062353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.062353 (E_RNA) where: Base-Base interactions energy: -263.403 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.140 local terms energy: -165.520097 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -314.898340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.898340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.898340 (E_RNA) where: Base-Base interactions energy: -150.084 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.840 local terms energy: -164.302670 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -254.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.477361 (E_RNA) where: Base-Base interactions energy: -114.373 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.483 local terms energy: -139.621493 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -243.984034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.984034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.984034 (E_RNA) where: Base-Base interactions energy: -110.677 where: short stacking energy: -75.114 Base-Backbone interact. energy: 2.264 local terms energy: -136.767388 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -174.444030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.444030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.444030 (E_RNA) where: Base-Base interactions energy: -48.207 where: short stacking energy: -45.477 Base-Backbone interact. energy: 0.370 local terms energy: -126.606951 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -173.187810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.187810 (E_RNA) where: Base-Base interactions energy: -39.203 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.499 local terms energy: -135.607543 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -157.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.454187 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -39.116 Base-Backbone interact. energy: 2.315 local terms energy: -117.213520 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -150.802215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.802215 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -33.970 Base-Backbone interact. energy: -0.155 local terms energy: -116.373456 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: 5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -574.332930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332930 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.091 local terms energy: -201.760043 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -32.860 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: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -524.484296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.484296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.484296 (E_RNA) where: Base-Base interactions energy: -352.542 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.259 local terms energy: -172.946302 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -26.743 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: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -445.662550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.662550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.662550 (E_RNA) where: Base-Base interactions energy: -268.459 where: short stacking energy: -122.366 Base-Backbone interact. energy: -1.180 local terms energy: -176.023615 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -310.134450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.134450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.134450 (E_RNA) where: Base-Base interactions energy: -149.752 where: short stacking energy: -88.607 Base-Backbone interact. energy: -0.599 local terms energy: -160.205368 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -254.770313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.770313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770313 (E_RNA) where: Base-Base interactions energy: -114.428 where: short stacking energy: -77.481 Base-Backbone interact. energy: 1.115 local terms energy: -141.456683 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -238.914702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.914702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.914702 (E_RNA) where: Base-Base interactions energy: -97.279 where: short stacking energy: -60.653 Base-Backbone interact. energy: 0.010 local terms energy: -141.880451 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -181.277824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.277824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.277824 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -44.474 Base-Backbone interact. energy: 0.295 local terms energy: -130.059286 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: 2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -175.422821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.422821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.422821 (E_RNA) where: Base-Base interactions energy: -47.258 where: short stacking energy: -47.258 Base-Backbone interact. energy: 0.219 local terms energy: -128.384107 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -1.288 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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -201.621774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.621774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.621774 (E_RNA) where: Base-Base interactions energy: -78.643 where: short stacking energy: -44.147 Base-Backbone interact. energy: 0.168 local terms energy: -123.260068 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -16.783 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: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -148.470340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.470340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.470340 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.455 local terms energy: -112.114016 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: 6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -571.384228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384228 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -151.528 Base-Backbone interact. energy: 0.171 local terms energy: -211.879763 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -522.011826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.011826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011826 (E_RNA) where: Base-Base interactions energy: -332.629 where: short stacking energy: -149.722 Base-Backbone interact. energy: -1.245 local terms energy: -188.459912 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -435.948420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.948420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.948420 (E_RNA) where: Base-Base interactions energy: -273.786 where: short stacking energy: -117.442 Base-Backbone interact. energy: -0.171 local terms energy: -161.990929 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -315.459360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.459360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.459360 (E_RNA) where: Base-Base interactions energy: -162.961 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.073 local terms energy: -153.164777 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -249.617365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.617365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.617365 (E_RNA) where: Base-Base interactions energy: -103.952 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.548 local terms energy: -145.117229 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -259.355016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.355016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.355016 (E_RNA) where: Base-Base interactions energy: -113.219 where: short stacking energy: -53.342 Base-Backbone interact. energy: -0.281 local terms energy: -145.855662 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -180.198530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.198530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.198530 (E_RNA) where: Base-Base interactions energy: -62.919 where: short stacking energy: -52.420 Base-Backbone interact. energy: -0.448 local terms energy: -116.831552 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: 11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -219.347671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.347671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.347671 (E_RNA) where: Base-Base interactions energy: -92.013 where: short stacking energy: -51.633 Base-Backbone interact. energy: 3.942 local terms energy: -131.442769 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -206.885119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.885119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.885119 (E_RNA) where: Base-Base interactions energy: -93.449 where: short stacking energy: -53.505 Base-Backbone interact. energy: -0.671 local terms energy: -112.765567 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -150.139879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.139879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.139879 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -38.483 Base-Backbone interact. energy: -0.043 local terms energy: -101.553108 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: 9.749 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -569.094881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094881 (E_RNA) where: Base-Base interactions energy: -375.349 where: short stacking energy: -163.891 Base-Backbone interact. energy: -1.594 local terms energy: -192.152048 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -530.580438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580438 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -146.148 Base-Backbone interact. energy: -2.163 local terms energy: -173.247399 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -458.666082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.666082 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.269 local terms energy: -181.297331 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -320.266477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.266477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.266477 (E_RNA) where: Base-Base interactions energy: -154.856 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.294 local terms energy: -165.116340 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -305.060125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.060125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.060125 (E_RNA) where: Base-Base interactions energy: -149.303 where: short stacking energy: -81.389 Base-Backbone interact. energy: 0.029 local terms energy: -155.786401 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -250.284249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.284249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.284249 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.560 local terms energy: -139.039452 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -236.139925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.139925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.139925 (E_RNA) where: Base-Base interactions energy: -104.878 where: short stacking energy: -65.787 Base-Backbone interact. energy: -0.860 local terms energy: -130.402697 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -176.254918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.254918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.254918 (E_RNA) where: Base-Base interactions energy: -53.611 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.699 local terms energy: -121.945234 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -158.301979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.301979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.301979 (E_RNA) where: Base-Base interactions energy: -50.600 where: short stacking energy: -46.383 Base-Backbone interact. energy: -0.628 local terms energy: -107.073569 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: 6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -198.577022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.577022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.577022 (E_RNA) where: Base-Base interactions energy: -80.174 where: short stacking energy: -48.804 Base-Backbone interact. energy: -0.395 local terms energy: -118.007996 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -562.066362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.066362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066362 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.481 local terms energy: -193.098884 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -524.619564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.619564 (E_RNA) where: Base-Base interactions energy: -339.026 where: short stacking energy: -133.217 Base-Backbone interact. energy: 3.047 local terms energy: -189.809409 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -30.220 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: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -439.373594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.373594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373594 (E_RNA) where: Base-Base interactions energy: -260.230 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.222 local terms energy: -178.921286 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -316.258754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.258754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.258754 (E_RNA) where: Base-Base interactions energy: -168.827 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.770 local terms energy: -146.662124 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: 0.134 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: 391 Temperature: 1.100000 Total energy: -298.504852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.504852 (E_RNA) where: Base-Base interactions energy: -151.612 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.315 local terms energy: -146.578184 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -15.659 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -239.467215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.467215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.467215 (E_RNA) where: Base-Base interactions energy: -105.354 where: short stacking energy: -64.072 Base-Backbone interact. energy: 1.091 local terms energy: -136.858255 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -242.784786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.784786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.784786 (E_RNA) where: Base-Base interactions energy: -101.899 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.810 local terms energy: -140.075871 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -166.807156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.807156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.807156 (E_RNA) where: Base-Base interactions energy: -48.290 where: short stacking energy: -42.209 Base-Backbone interact. energy: 3.041 local terms energy: -122.959654 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: 3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -159.819681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.819681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.819681 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -48.292 Base-Backbone interact. energy: -0.362 local terms energy: -106.462628 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: 4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -160.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.349099 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -38.596 Base-Backbone interact. energy: 0.325 local terms energy: -116.357757 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -544.452840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452840 (E_RNA) where: Base-Base interactions energy: -355.405 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.106 local terms energy: -188.942487 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -538.415394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.415394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415394 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -146.881 Base-Backbone interact. energy: -1.091 local terms energy: -174.365882 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -428.161529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.161529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.161529 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -107.035 Base-Backbone interact. energy: -0.412 local terms energy: -170.272107 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -334.447132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.447132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.447132 (E_RNA) where: Base-Base interactions energy: -174.862 where: short stacking energy: -93.742 Base-Backbone interact. energy: 0.412 local terms energy: -159.996544 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -259.796335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.796335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.796335 (E_RNA) where: Base-Base interactions energy: -122.843 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.092 local terms energy: -139.341122 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -280.972211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.972211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.972211 (E_RNA) where: Base-Base interactions energy: -149.779 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.499 local terms energy: -131.506528 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -178.817425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.817425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.817425 (E_RNA) where: Base-Base interactions energy: -55.547 where: short stacking energy: -45.751 Base-Backbone interact. energy: -0.390 local terms energy: -122.880318 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -182.530770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.530770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.530770 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.398 local terms energy: -121.442752 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: 2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -174.905747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.905747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.905747 (E_RNA) where: Base-Base interactions energy: -55.571 where: short stacking energy: -38.839 Base-Backbone interact. energy: 0.906 local terms energy: -120.240884 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: 7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -156.560801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.560801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.560801 (E_RNA) where: Base-Base interactions energy: -51.725 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.774 local terms energy: -104.062647 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: 9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -574.568679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.568679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568679 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.870 local terms energy: -204.485650 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -521.821364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.821364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.821364 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -140.180 Base-Backbone interact. energy: 0.829 local terms energy: -188.151974 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -439.079511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.079511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.079511 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.036 local terms energy: -166.292718 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -23.695 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -338.187637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.187637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.187637 (E_RNA) where: Base-Base interactions energy: -179.809 where: short stacking energy: -95.206 Base-Backbone interact. energy: -0.824 local terms energy: -157.555335 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -21.086 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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -258.545984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545984 (E_RNA) where: Base-Base interactions energy: -113.386 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.614 local terms energy: -144.574422 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -282.377855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.377855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.377855 (E_RNA) where: Base-Base interactions energy: -140.682 where: short stacking energy: -66.778 Base-Backbone interact. energy: -1.228 local terms energy: -140.718608 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -185.496583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.496583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.496583 (E_RNA) where: Base-Base interactions energy: -42.857 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.721 local terms energy: -141.918074 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -172.328327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.328327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.328327 (E_RNA) where: Base-Base interactions energy: -55.489 where: short stacking energy: -44.795 Base-Backbone interact. energy: -0.355 local terms energy: -116.484976 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -146.309402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.309402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.309402 (E_RNA) where: Base-Base interactions energy: -27.531 where: short stacking energy: -21.365 Base-Backbone interact. energy: -0.469 local terms energy: -118.996786 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: 7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -152.886500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.886500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.886500 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -37.076 Base-Backbone interact. energy: -0.892 local terms energy: -111.543341 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: 3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -529.182443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182443 (E_RNA) where: Base-Base interactions energy: -343.453 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.035 local terms energy: -185.693818 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -30.468 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -559.700989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700989 (E_RNA) where: Base-Base interactions energy: -360.380 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.476 local terms energy: -198.844889 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -451.977071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.977071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.977071 (E_RNA) where: Base-Base interactions energy: -275.523 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.382 local terms energy: -176.071788 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -325.317670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.317670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317670 (E_RNA) where: Base-Base interactions energy: -182.013 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.709 local terms energy: -142.595764 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -292.091695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.091695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.091695 (E_RNA) where: Base-Base interactions energy: -139.422 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.946 local terms energy: -151.803329 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -241.864768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.864768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.864768 (E_RNA) where: Base-Base interactions energy: -100.755 where: short stacking energy: -63.077 Base-Backbone interact. energy: -0.310 local terms energy: -141.874426 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -175.460123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.460123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.460123 (E_RNA) where: Base-Base interactions energy: -62.547 where: short stacking energy: -53.810 Base-Backbone interact. energy: -0.265 local terms energy: -112.648252 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -177.836737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.836737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.836737 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -42.029 Base-Backbone interact. energy: -1.045 local terms energy: -121.974288 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: 5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -150.899415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.899415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.899415 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.557 local terms energy: -113.139610 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -17.952 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: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -137.212856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.212856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.212856 (E_RNA) where: Base-Base interactions energy: -34.137 where: short stacking energy: -34.137 Base-Backbone interact. energy: -0.395 local terms energy: -102.681295 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: 12.000 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -552.337911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.337911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.337911 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -145.164 Base-Backbone interact. energy: -2.005 local terms energy: -198.673824 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -24.889 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -554.177121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.177121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.177121 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.279 local terms energy: -190.643138 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -44.585 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -433.663125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.663125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.663125 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.472 local terms energy: -177.672568 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -327.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.601290 (E_RNA) where: Base-Base interactions energy: -169.654 where: short stacking energy: -104.186 Base-Backbone interact. energy: -1.206 local terms energy: -156.740806 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -292.978016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.978016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978016 (E_RNA) where: Base-Base interactions energy: -157.713 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.361 local terms energy: -136.971818 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -259.070645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.070645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.070645 (E_RNA) where: Base-Base interactions energy: -116.722 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.629 local terms energy: -142.896096 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -172.993635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.993635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.993635 (E_RNA) where: Base-Base interactions energy: -57.899 where: short stacking energy: -50.462 Base-Backbone interact. energy: -1.111 local terms energy: -113.984167 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -169.415843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.415843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.415843 (E_RNA) where: Base-Base interactions energy: -36.566 where: short stacking energy: -30.482 Base-Backbone interact. energy: -0.651 local terms energy: -132.199697 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: 8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -167.432008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.432008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.432008 (E_RNA) where: Base-Base interactions energy: -51.019 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.338 local terms energy: -117.058620 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -155.800142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.800142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.800142 (E_RNA) where: Base-Base interactions energy: -36.828 where: short stacking energy: -29.575 Base-Backbone interact. energy: 1.368 local terms energy: -120.340103 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: 6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -558.451918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451918 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.348 local terms energy: -194.784950 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -27.115 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -541.832397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.832397 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.422 local terms energy: -183.399721 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -24.873 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: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -414.352986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.352986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.352986 (E_RNA) where: Base-Base interactions energy: -246.646 where: short stacking energy: -108.291 Base-Backbone interact. energy: -1.011 local terms energy: -167.507043 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -319.037525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.037525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.037525 (E_RNA) where: Base-Base interactions energy: -166.135 where: short stacking energy: -94.276 Base-Backbone interact. energy: -0.378 local terms energy: -152.902214 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -311.063629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.063629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.063629 (E_RNA) where: Base-Base interactions energy: -172.609 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.234 local terms energy: -138.546267 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -252.946834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.946834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.946834 (E_RNA) where: Base-Base interactions energy: -125.538 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.353 local terms energy: -127.056400 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -187.271585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.271585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.271585 (E_RNA) where: Base-Base interactions energy: -63.718 where: short stacking energy: -56.559 Base-Backbone interact. energy: 0.026 local terms energy: -126.446449 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -173.096962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.096962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.096962 (E_RNA) where: Base-Base interactions energy: -56.192 where: short stacking energy: -55.142 Base-Backbone interact. energy: 0.606 local terms energy: -117.510210 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.624 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -165.965450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.965450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.965450 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -38.815 Base-Backbone interact. energy: 1.409 local terms energy: -128.559415 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: 7.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -149.514584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.514584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.514584 (E_RNA) where: Base-Base interactions energy: -57.797 where: short stacking energy: -57.797 Base-Backbone interact. energy: 1.628 local terms energy: -93.779587 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: 7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -542.256510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.256510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256510 (E_RNA) where: Base-Base interactions energy: -344.640 where: short stacking energy: -149.804 Base-Backbone interact. energy: 0.768 local terms energy: -198.384528 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -42.520 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: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -537.533121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.533121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.533121 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.633 local terms energy: -188.225677 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -434.822645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.822645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.822645 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -131.242 Base-Backbone interact. energy: -0.086 local terms energy: -165.678331 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -318.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.204354 (E_RNA) where: Base-Base interactions energy: -165.921 where: short stacking energy: -100.347 Base-Backbone interact. energy: 1.949 local terms energy: -154.232800 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -294.576817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.576817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.576817 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.482 local terms energy: -133.366129 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -261.576587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.576587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.576587 (E_RNA) where: Base-Base interactions energy: -121.672 where: short stacking energy: -70.862 Base-Backbone interact. energy: 0.802 local terms energy: -141.014697 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -166.898676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.898676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.898676 (E_RNA) where: Base-Base interactions energy: -47.854 where: short stacking energy: -38.495 Base-Backbone interact. energy: -0.473 local terms energy: -118.571405 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -195.276221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.276221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.276221 (E_RNA) where: Base-Base interactions energy: -44.749 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.224 local terms energy: -150.302863 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -159.919316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.919316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.919316 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -37.312 Base-Backbone interact. energy: 0.873 local terms energy: -123.479987 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: 4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -142.554449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.554449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.554449 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -36.525 Base-Backbone interact. energy: 1.217 local terms energy: -107.046033 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: 7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -556.709716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709716 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -161.948 Base-Backbone interact. energy: 0.096 local terms energy: -187.504573 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -522.953753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.953753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.953753 (E_RNA) where: Base-Base interactions energy: -337.229 where: short stacking energy: -144.977 Base-Backbone interact. energy: 0.122 local terms energy: -187.417747 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -432.028792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.028792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.028792 (E_RNA) where: Base-Base interactions energy: -258.109 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.213 local terms energy: -173.820731 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -332.134324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.134324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.134324 (E_RNA) where: Base-Base interactions energy: -165.145 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.176 local terms energy: -167.115202 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -259.543716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.543716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.543716 (E_RNA) where: Base-Base interactions energy: -117.235 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.581 local terms energy: -141.727105 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -296.898999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.898999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.898999 (E_RNA) where: Base-Base interactions energy: -141.943 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.514 local terms energy: -155.448722 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -186.762837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.762837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.762837 (E_RNA) where: Base-Base interactions energy: -60.934 where: short stacking energy: -50.533 Base-Backbone interact. energy: 3.109 local terms energy: -129.885973 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -167.524361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.524361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.524361 (E_RNA) where: Base-Base interactions energy: -51.712 where: short stacking energy: -50.315 Base-Backbone interact. energy: -1.428 local terms energy: -114.384679 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: 6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -168.853000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.853000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.853000 (E_RNA) where: Base-Base interactions energy: -49.959 where: short stacking energy: -48.287 Base-Backbone interact. energy: 1.101 local terms energy: -122.063246 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: 3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -153.409727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.409727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.409727 (E_RNA) where: Base-Base interactions energy: -55.854 where: short stacking energy: -52.340 Base-Backbone interact. energy: 2.413 local terms energy: -99.969060 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -569.837545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837545 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -159.182 Base-Backbone interact. energy: 0.058 local terms energy: -193.472401 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -531.142105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.142105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142105 (E_RNA) where: Base-Base interactions energy: -341.535 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.212 local terms energy: -190.061321 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -424.294938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.294938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.294938 (E_RNA) where: Base-Base interactions energy: -262.218 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.352 local terms energy: -161.725023 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -315.769246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.769246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.769246 (E_RNA) where: Base-Base interactions energy: -158.870 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.226 local terms energy: -156.863766 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -265.183450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.183450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.183450 (E_RNA) where: Base-Base interactions energy: -103.501 where: short stacking energy: -63.415 Base-Backbone interact. energy: -0.286 local terms energy: -161.396494 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -301.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.573699 (E_RNA) where: Base-Base interactions energy: -165.727 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.261 local terms energy: -135.585254 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -13.117 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -192.258837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.258837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.258837 (E_RNA) where: Base-Base interactions energy: -55.245 where: short stacking energy: -49.261 Base-Backbone interact. energy: 2.979 local terms energy: -141.291866 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -6.947 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -183.382171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.382171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.382171 (E_RNA) where: Base-Base interactions energy: -58.521 where: short stacking energy: -54.004 Base-Backbone interact. energy: 1.798 local terms energy: -126.658551 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -153.532789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.532789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.532789 (E_RNA) where: Base-Base interactions energy: -52.248 where: short stacking energy: -40.355 Base-Backbone interact. energy: 0.928 local terms energy: -104.382829 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -0.807 tors. eta vs tors. theta energy: 6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -142.980133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.980133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.980133 (E_RNA) where: Base-Base interactions energy: -36.333 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.785 local terms energy: -105.862055 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: 9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -567.611329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611329 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.187 local terms energy: -202.398050 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -498.422801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.422801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.422801 (E_RNA) where: Base-Base interactions energy: -308.555 where: short stacking energy: -138.525 Base-Backbone interact. energy: 0.392 local terms energy: -191.144127 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -448.921890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.921890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.921890 (E_RNA) where: Base-Base interactions energy: -269.613 where: short stacking energy: -129.342 Base-Backbone interact. energy: -0.134 local terms energy: -179.175283 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -30.890 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -310.531260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.531260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.531260 (E_RNA) where: Base-Base interactions energy: -155.915 where: short stacking energy: -81.985 Base-Backbone interact. energy: -0.094 local terms energy: -154.521393 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -316.671866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.671866 (E_RNA) where: Base-Base interactions energy: -167.760 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.180 local terms energy: -148.731929 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -229.429274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.429274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.429274 (E_RNA) where: Base-Base interactions energy: -92.993 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.775 local terms energy: -136.662669 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.992 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: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -184.091669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.091669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.091669 (E_RNA) where: Base-Base interactions energy: -51.974 where: short stacking energy: -48.203 Base-Backbone interact. energy: -0.999 local terms energy: -131.433059 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -188.309351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.309351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.309351 (E_RNA) where: Base-Base interactions energy: -51.757 where: short stacking energy: -50.946 Base-Backbone interact. energy: 0.519 local terms energy: -137.071592 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -149.629398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.629398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.629398 (E_RNA) where: Base-Base interactions energy: -31.992 where: short stacking energy: -28.048 Base-Backbone interact. energy: -0.268 local terms energy: -117.889198 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: 10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -152.349712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.349712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.349712 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.488 local terms energy: -109.881113 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: 5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -569.933892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933892 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.772 local terms energy: -189.287584 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -510.704199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.704199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704199 (E_RNA) where: Base-Base interactions energy: -336.374 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.965 local terms energy: -173.930980 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -416.518834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.518834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.518834 (E_RNA) where: Base-Base interactions energy: -250.151 where: short stacking energy: -107.600 Base-Backbone interact. energy: 0.378 local terms energy: -168.873326 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -355.742409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.742409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.742409 (E_RNA) where: Base-Base interactions energy: -196.813 where: short stacking energy: -99.805 Base-Backbone interact. energy: 0.833 local terms energy: -160.815976 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -307.014110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.014110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.014110 (E_RNA) where: Base-Base interactions energy: -152.371 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.177 local terms energy: -155.139698 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -259.293224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.293224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.293224 (E_RNA) where: Base-Base interactions energy: -117.996 where: short stacking energy: -79.762 Base-Backbone interact. energy: -0.170 local terms energy: -141.127084 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -162.369861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.369861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.369861 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -34.254 Base-Backbone interact. energy: -0.142 local terms energy: -118.286028 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: 9.232 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: 401 Temperature: 1.250000 Total energy: -173.360462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.360462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.360462 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -34.885 Base-Backbone interact. energy: 1.874 local terms energy: -140.072721 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -165.648091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.648091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.648091 (E_RNA) where: Base-Base interactions energy: -46.204 where: short stacking energy: -39.594 Base-Backbone interact. energy: -0.267 local terms energy: -119.896489 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: 2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -153.171563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.171563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.171563 (E_RNA) where: Base-Base interactions energy: -40.150 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.419 local terms energy: -112.997173 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: 3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -508.503158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.503158 (E_RNA) where: Base-Base interactions energy: -320.874 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.556 local terms energy: -187.072900 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -544.019889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019889 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.092 local terms energy: -194.482279 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -431.274816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.274816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.274816 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -109.162 Base-Backbone interact. energy: 1.231 local terms energy: -187.545767 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -341.161009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.161009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.161009 (E_RNA) where: Base-Base interactions energy: -173.306 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.365 local terms energy: -167.489953 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -312.204384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.204384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.204384 (E_RNA) where: Base-Base interactions energy: -169.647 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.614 local terms energy: -142.473937 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -234.811413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.811413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.811413 (E_RNA) where: Base-Base interactions energy: -92.388 where: short stacking energy: -57.459 Base-Backbone interact. energy: -0.463 local terms energy: -142.923441 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -203.973261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.973261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.973261 (E_RNA) where: Base-Base interactions energy: -71.759 where: short stacking energy: -64.089 Base-Backbone interact. energy: -0.261 local terms energy: -131.953750 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -175.561004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.561004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.561004 (E_RNA) where: Base-Base interactions energy: -40.907 where: short stacking energy: -38.738 Base-Backbone interact. energy: -0.156 local terms energy: -134.498466 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -7.766 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -169.469582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.469582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.469582 (E_RNA) where: Base-Base interactions energy: -51.129 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.457 local terms energy: -117.882741 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: 5.496 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -175.802315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.802315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.802315 (E_RNA) where: Base-Base interactions energy: -53.013 where: short stacking energy: -46.907 Base-Backbone interact. energy: 0.579 local terms energy: -123.368686 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -531.183613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.183613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.183613 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.800 local terms energy: -189.198907 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -471.146904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.146904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.146904 (E_RNA) where: Base-Base interactions energy: -286.932 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.628 local terms energy: -183.586526 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -29.741 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -445.622785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.622785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.622785 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -132.999 Base-Backbone interact. energy: 1.516 local terms energy: -177.778360 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -359.337301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337301 (E_RNA) where: Base-Base interactions energy: -194.742 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.340 local terms energy: -164.255288 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -18.660 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -284.308108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.308108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.308108 (E_RNA) where: Base-Base interactions energy: -154.234 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.702 local terms energy: -129.371641 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -245.026325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.026325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.026325 (E_RNA) where: Base-Base interactions energy: -103.489 where: short stacking energy: -60.515 Base-Backbone interact. energy: -0.302 local terms energy: -141.235555 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -188.736068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.736068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.736068 (E_RNA) where: Base-Base interactions energy: -65.196 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.234 local terms energy: -123.306306 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.175 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -158.538076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.538076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.538076 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -41.467 Base-Backbone interact. energy: 0.218 local terms energy: -119.530665 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -22.800 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: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -175.697584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.697584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.697584 (E_RNA) where: Base-Base interactions energy: -58.547 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.042 local terms energy: -117.389482 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -149.510777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.510777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.510777 (E_RNA) where: Base-Base interactions energy: -51.989 where: short stacking energy: -31.663 Base-Backbone interact. energy: 2.209 local terms energy: -100.588342 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: 12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -535.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.401468 (E_RNA) where: Base-Base interactions energy: -344.604 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.613 local terms energy: -190.185078 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -38.685 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -436.854835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.854835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.854835 (E_RNA) where: Base-Base interactions energy: -269.560 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.428 local terms energy: -166.867471 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -429.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.883119 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -114.453 Base-Backbone interact. energy: -1.014 local terms energy: -167.065963 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -342.618846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.618846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.618846 (E_RNA) where: Base-Base interactions energy: -179.722 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.961 local terms energy: -162.502008 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -330.216763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.216763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.216763 (E_RNA) where: Base-Base interactions energy: -169.349 where: short stacking energy: -105.568 Base-Backbone interact. energy: 0.330 local terms energy: -161.197724 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -241.435889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.435889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.435889 (E_RNA) where: Base-Base interactions energy: -102.929 where: short stacking energy: -71.796 Base-Backbone interact. energy: -0.255 local terms energy: -138.251559 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -176.008667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.008667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.008667 (E_RNA) where: Base-Base interactions energy: -39.605 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.547 local terms energy: -136.309462 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.244 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: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -167.294326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.294326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.294326 (E_RNA) where: Base-Base interactions energy: -46.721 where: short stacking energy: -42.352 Base-Backbone interact. energy: 1.317 local terms energy: -121.889980 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: 3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -177.479954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.479954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.479954 (E_RNA) where: Base-Base interactions energy: -52.564 where: short stacking energy: -39.700 Base-Backbone interact. energy: 1.108 local terms energy: -126.024032 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -0.297 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -137.955209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.955209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.955209 (E_RNA) where: Base-Base interactions energy: -31.791 where: short stacking energy: -23.232 Base-Backbone interact. energy: 0.128 local terms energy: -107.093768 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: 9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -548.400421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400421 (E_RNA) where: Base-Base interactions energy: -349.687 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.335 local terms energy: -198.377796 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -455.888985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.888985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.888985 (E_RNA) where: Base-Base interactions energy: -287.792 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.211 local terms energy: -170.062985 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -430.074161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.074161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.074161 (E_RNA) where: Base-Base interactions energy: -262.011 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.585 local terms energy: -171.301107 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -327.301882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.301882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.301882 (E_RNA) where: Base-Base interactions energy: -180.866 where: short stacking energy: -87.628 Base-Backbone interact. energy: -1.560 local terms energy: -144.876467 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -302.915300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.915300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.915300 (E_RNA) where: Base-Base interactions energy: -162.641 where: short stacking energy: -68.430 Base-Backbone interact. energy: 1.621 local terms energy: -142.111985 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -260.141969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.141969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.141969 (E_RNA) where: Base-Base interactions energy: -123.885 where: short stacking energy: -65.437 Base-Backbone interact. energy: 0.290 local terms energy: -138.354831 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -193.437006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.437006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.437006 (E_RNA) where: Base-Base interactions energy: -57.796 where: short stacking energy: -43.060 Base-Backbone interact. energy: 0.271 local terms energy: -136.725653 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -190.488688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.488688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.488688 (E_RNA) where: Base-Base interactions energy: -68.254 where: short stacking energy: -51.986 Base-Backbone interact. energy: -0.293 local terms energy: -121.942003 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -154.929955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.929955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.929955 (E_RNA) where: Base-Base interactions energy: -44.896 where: short stacking energy: -42.682 Base-Backbone interact. energy: -1.448 local terms energy: -108.587206 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: 10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -149.342637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.342637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.342637 (E_RNA) where: Base-Base interactions energy: -40.440 where: short stacking energy: -36.729 Base-Backbone interact. energy: -0.551 local terms energy: -108.354353 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -541.994170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994170 (E_RNA) where: Base-Base interactions energy: -343.209 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.226 local terms energy: -198.558663 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -467.067774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.067774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.067774 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.934 local terms energy: -193.775489 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -424.065868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.065868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.065868 (E_RNA) where: Base-Base interactions energy: -255.851 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.117 local terms energy: -168.127671 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -331.468137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.468137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.468137 (E_RNA) where: Base-Base interactions energy: -169.434 where: short stacking energy: -87.039 Base-Backbone interact. energy: -0.537 local terms energy: -161.497148 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -299.367514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.367514 (E_RNA) where: Base-Base interactions energy: -160.988 where: short stacking energy: -85.956 Base-Backbone interact. energy: 1.188 local terms energy: -141.825600 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -232.002054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.002054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.002054 (E_RNA) where: Base-Base interactions energy: -94.695 where: short stacking energy: -53.103 Base-Backbone interact. energy: 0.714 local terms energy: -138.020818 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -184.333241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.333241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.333241 (E_RNA) where: Base-Base interactions energy: -54.680 where: short stacking energy: -54.085 Base-Backbone interact. energy: -0.171 local terms energy: -130.584385 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -177.318818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.318818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.318818 (E_RNA) where: Base-Base interactions energy: -37.576 where: short stacking energy: -35.766 Base-Backbone interact. energy: -0.658 local terms energy: -139.335847 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: 7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -163.194800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.194800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.194800 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -32.772 Base-Backbone interact. energy: 0.715 local terms energy: -127.710815 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: 7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -151.416772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.416772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.416772 (E_RNA) where: Base-Base interactions energy: -30.971 where: short stacking energy: -26.349 Base-Backbone interact. energy: -0.660 local terms energy: -120.606613 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -530.788442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.788442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788442 (E_RNA) where: Base-Base interactions energy: -350.006 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.251 local terms energy: -181.037214 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -480.051375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.051375 (E_RNA) where: Base-Base interactions energy: -291.247 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.195 local terms energy: -188.609646 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -453.573908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.573908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573908 (E_RNA) where: Base-Base interactions energy: -267.707 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.738 local terms energy: -185.129463 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -319.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.954125 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.390 local terms energy: -157.032939 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -12.771 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -298.605095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.605095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.605095 (E_RNA) where: Base-Base interactions energy: -136.740 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.082 local terms energy: -161.890410 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -250.813770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.813770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.813770 (E_RNA) where: Base-Base interactions energy: -112.549 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.535 local terms energy: -137.729592 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -4.751 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: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -187.558492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.558492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.558492 (E_RNA) where: Base-Base interactions energy: -60.164 where: short stacking energy: -59.883 Base-Backbone interact. energy: -0.520 local terms energy: -126.874842 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -159.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.495180 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.423 local terms energy: -121.266969 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -152.003019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.003019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.003019 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.645 local terms energy: -108.792128 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: 12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -151.891476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.891476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.891476 (E_RNA) where: Base-Base interactions energy: -31.288 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.532 local terms energy: -120.175545 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: 12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -544.745907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745907 (E_RNA) where: Base-Base interactions energy: -344.444 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.520 local terms energy: -199.781469 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -44.397 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -455.924718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.924718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.924718 (E_RNA) where: Base-Base interactions energy: -272.849 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.047 local terms energy: -183.028801 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -449.310301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.310301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.310301 (E_RNA) where: Base-Base interactions energy: -268.155 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.083 local terms energy: -181.072757 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -27.162 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -324.702021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702021 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -79.616 Base-Backbone interact. energy: -1.304 local terms energy: -161.711233 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -300.801210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.801210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.801210 (E_RNA) where: Base-Base interactions energy: -145.980 where: short stacking energy: -84.634 Base-Backbone interact. energy: 0.698 local terms energy: -155.962447 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -251.688696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.688696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.688696 (E_RNA) where: Base-Base interactions energy: -106.742 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.855 local terms energy: -145.249145 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -181.634645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.634645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.634645 (E_RNA) where: Base-Base interactions energy: -57.904 where: short stacking energy: -51.291 Base-Backbone interact. energy: 3.397 local terms energy: -128.635173 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -182.113087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.113087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.113087 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -52.713 Base-Backbone interact. energy: -0.984 local terms energy: -126.226687 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: 8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -169.773210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.773210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.773210 (E_RNA) where: Base-Base interactions energy: -59.169 where: short stacking energy: -45.280 Base-Backbone interact. energy: -0.041 local terms energy: -111.683063 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -1.354 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -161.827378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.827378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.827378 (E_RNA) where: Base-Base interactions energy: -39.006 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.044 local terms energy: -123.184475 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: 9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -539.761595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.761595 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.383 local terms energy: -185.357747 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -497.457986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457986 (E_RNA) where: Base-Base interactions energy: -288.653 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.011 local terms energy: -208.793883 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -434.563592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.563592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.563592 (E_RNA) where: Base-Base interactions energy: -265.722 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.237 local terms energy: -168.604719 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -25.396 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -302.789919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.789919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.789919 (E_RNA) where: Base-Base interactions energy: -152.933 where: short stacking energy: -81.929 Base-Backbone interact. energy: -1.441 local terms energy: -148.415750 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -301.909867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.909867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.909867 (E_RNA) where: Base-Base interactions energy: -141.670 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.326 local terms energy: -159.934862 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -263.750792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.750792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.750792 (E_RNA) where: Base-Base interactions energy: -119.067 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.137 local terms energy: -144.624074 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -173.781316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.781316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.781316 (E_RNA) where: Base-Base interactions energy: -43.627 where: short stacking energy: -37.581 Base-Backbone interact. energy: -0.615 local terms energy: -135.102805 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -165.219653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.219653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.219653 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -38.803 Base-Backbone interact. energy: 0.783 local terms energy: -120.319237 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -171.021224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.021224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.021224 (E_RNA) where: Base-Base interactions energy: -60.577 where: short stacking energy: -56.185 Base-Backbone interact. energy: -0.288 local terms energy: -110.155988 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -163.175518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.175518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.175518 (E_RNA) where: Base-Base interactions energy: -50.999 where: short stacking energy: -47.260 Base-Backbone interact. energy: 0.223 local terms energy: -113.360330 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -537.066403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.066403 (E_RNA) where: Base-Base interactions energy: -346.609 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.263 local terms energy: -190.194184 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -485.310398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.310398 (E_RNA) where: Base-Base interactions energy: -299.805 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.392 local terms energy: -185.459788 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -448.669722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.669722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.669722 (E_RNA) where: Base-Base interactions energy: -283.666 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.193 local terms energy: -164.810564 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -30.531 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -324.391270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.391270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.391270 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -98.240 Base-Backbone interact. energy: -1.019 local terms energy: -164.533927 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -308.965325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.965325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.965325 (E_RNA) where: Base-Base interactions energy: -161.998 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.469 local terms energy: -148.204333 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -261.696167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.696167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.696167 (E_RNA) where: Base-Base interactions energy: -134.556 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.183 local terms energy: -127.265191 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -180.740700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.740700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.740700 (E_RNA) where: Base-Base interactions energy: -63.967 where: short stacking energy: -59.310 Base-Backbone interact. energy: 0.240 local terms energy: -117.036320 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -184.233984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.233984 (E_RNA) where: Base-Base interactions energy: -55.972 where: short stacking energy: -55.836 Base-Backbone interact. energy: 0.395 local terms energy: -130.462226 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -158.220319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.220319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.220319 (E_RNA) where: Base-Base interactions energy: -48.944 where: short stacking energy: -32.728 Base-Backbone interact. energy: -1.235 local terms energy: -110.795899 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: 10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -152.654599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.654599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.654599 (E_RNA) where: Base-Base interactions energy: -44.685 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.678 local terms energy: -107.290855 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: 8.799 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: 411 Temperature: 0.900000 Total energy: -567.368774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368774 (E_RNA) where: Base-Base interactions energy: -366.542 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.242 local terms energy: -200.585052 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -29.308 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -467.700857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.700857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.700857 (E_RNA) where: Base-Base interactions energy: -282.740 where: short stacking energy: -141.886 Base-Backbone interact. energy: 2.215 local terms energy: -187.176058 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -32.422 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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -425.736011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.736011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.736011 (E_RNA) where: Base-Base interactions energy: -252.783 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.543 local terms energy: -174.571368 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -314.844169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.844169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.844169 (E_RNA) where: Base-Base interactions energy: -168.718 where: short stacking energy: -97.046 Base-Backbone interact. energy: -0.332 local terms energy: -145.794272 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -292.391518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.391518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.391518 (E_RNA) where: Base-Base interactions energy: -161.042 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.587 local terms energy: -133.511393 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -193.128967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.128967 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -43.722 Base-Backbone interact. energy: -0.407 local terms energy: -144.015101 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -273.797149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.797149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.797149 (E_RNA) where: Base-Base interactions energy: -155.814 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.160 local terms energy: -117.824041 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -199.275775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.275775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.275775 (E_RNA) where: Base-Base interactions energy: -67.254 where: short stacking energy: -36.289 Base-Backbone interact. energy: 0.572 local terms energy: -133.530888 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -168.333980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.333980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.333980 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.260 local terms energy: -129.610472 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -157.180341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.180341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.180341 (E_RNA) where: Base-Base interactions energy: -38.241 where: short stacking energy: -35.221 Base-Backbone interact. energy: -0.312 local terms energy: -118.627618 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: 9.829 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -531.626408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626408 (E_RNA) where: Base-Base interactions energy: -350.808 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.412 local terms energy: -180.406236 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -31.459 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: 412 Temperature: 0.950000 Total energy: -471.834077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.834077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.834077 (E_RNA) where: Base-Base interactions energy: -296.299 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.172 local terms energy: -175.502145 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -422.755753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.755753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.755753 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -108.230 Base-Backbone interact. energy: 0.514 local terms energy: -164.509289 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -329.576498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.576498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.576498 (E_RNA) where: Base-Base interactions energy: -182.623 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.231 local terms energy: -146.723344 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -276.462425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.462425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.462425 (E_RNA) where: Base-Base interactions energy: -145.630 where: short stacking energy: -72.726 Base-Backbone interact. energy: -0.106 local terms energy: -131.795041 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -207.165770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.165770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.165770 (E_RNA) where: Base-Base interactions energy: -82.800 where: short stacking energy: -64.969 Base-Backbone interact. energy: -0.660 local terms energy: -123.706546 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -286.583370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.583370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.583370 (E_RNA) where: Base-Base interactions energy: -138.706 where: short stacking energy: -67.533 Base-Backbone interact. energy: 1.819 local terms energy: -149.696109 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -208.529350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.529350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.529350 (E_RNA) where: Base-Base interactions energy: -81.378 where: short stacking energy: -41.548 Base-Backbone interact. energy: 1.404 local terms energy: -128.555508 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -154.333601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.333601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.333601 (E_RNA) where: Base-Base interactions energy: -45.154 where: short stacking energy: -30.767 Base-Backbone interact. energy: 0.350 local terms energy: -109.529553 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: 12.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -160.482372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.482372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.482372 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -29.955 Base-Backbone interact. energy: 0.164 local terms energy: -113.303298 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: 6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -547.592570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.592570 (E_RNA) where: Base-Base interactions energy: -347.306 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.534 local terms energy: -199.781736 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -476.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751649 (E_RNA) where: Base-Base interactions energy: -297.377 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.225 local terms energy: -179.149573 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -24.587 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -459.411690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.411690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.411690 (E_RNA) where: Base-Base interactions energy: -274.816 where: short stacking energy: -119.737 Base-Backbone interact. energy: 0.727 local terms energy: -185.784157 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -346.572028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.572028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.572028 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.446 local terms energy: -175.289818 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -292.721644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.721644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.721644 (E_RNA) where: Base-Base interactions energy: -135.500 where: short stacking energy: -68.477 Base-Backbone interact. energy: 1.424 local terms energy: -158.645899 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -324.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.193257 (E_RNA) where: Base-Base interactions energy: -179.358 where: short stacking energy: -100.707 Base-Backbone interact. energy: -0.414 local terms energy: -144.421406 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -194.209245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.209245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.209245 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.866 local terms energy: -122.824805 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -181.018577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.018577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.018577 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -63.361 Base-Backbone interact. energy: 3.089 local terms energy: -122.145254 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -6.899 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -154.561721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.561721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561721 (E_RNA) where: Base-Base interactions energy: -30.704 where: short stacking energy: -24.680 Base-Backbone interact. energy: 3.944 local terms energy: -127.801596 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: 7.868 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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -142.059171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.059171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059171 (E_RNA) where: Base-Base interactions energy: -38.551 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.732 local terms energy: -102.775883 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: 7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -541.057693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057693 (E_RNA) where: Base-Base interactions energy: -345.714 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.787 local terms energy: -194.750104 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -463.654723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.654723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.654723 (E_RNA) where: Base-Base interactions energy: -281.453 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.274 local terms energy: -181.928595 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -441.051475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.051475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.051475 (E_RNA) where: Base-Base interactions energy: -273.042 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.476 local terms energy: -167.799239 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -356.624203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.624203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.624203 (E_RNA) where: Base-Base interactions energy: -185.044 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.874 local terms energy: -171.046904 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -309.596461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.596461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.596461 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.472 local terms energy: -144.002812 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -245.926117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.926117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.926117 (E_RNA) where: Base-Base interactions energy: -111.674 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.906 local terms energy: -134.245210 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -195.093396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.093396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.093396 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -45.551 Base-Backbone interact. energy: -0.177 local terms energy: -142.868527 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -152.867553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.867553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.867553 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -32.989 Base-Backbone interact. energy: 5.814 local terms energy: -125.317562 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: 1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -176.866445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.866445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.866445 (E_RNA) where: Base-Base interactions energy: -51.274 where: short stacking energy: -50.885 Base-Backbone interact. energy: -0.383 local terms energy: -125.776196 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -150.381998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.381998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.381998 (E_RNA) where: Base-Base interactions energy: -36.960 where: short stacking energy: -35.873 Base-Backbone interact. energy: 1.105 local terms energy: -114.527385 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -558.971624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.971624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.971624 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.155 local terms energy: -183.331897 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -22.140 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: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -458.450581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450581 (E_RNA) where: Base-Base interactions energy: -269.163 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.202 local terms energy: -189.101991 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -438.970764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.970764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.970764 (E_RNA) where: Base-Base interactions energy: -252.955 where: short stacking energy: -124.310 Base-Backbone interact. energy: 0.008 local terms energy: -186.023244 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -325.275216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.275216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.275216 (E_RNA) where: Base-Base interactions energy: -160.339 where: short stacking energy: -88.460 Base-Backbone interact. energy: -0.428 local terms energy: -164.507932 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -13.795 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -313.406961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406961 (E_RNA) where: Base-Base interactions energy: -171.705 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.310 local terms energy: -141.392287 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -205.326740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.326740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.326740 (E_RNA) where: Base-Base interactions energy: -61.988 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.347 local terms energy: -142.991722 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -238.322795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.322795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.322795 (E_RNA) where: Base-Base interactions energy: -106.450 where: short stacking energy: -61.763 Base-Backbone interact. energy: 0.742 local terms energy: -132.615623 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -166.914895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.914895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.914895 (E_RNA) where: Base-Base interactions energy: -56.235 where: short stacking energy: -51.764 Base-Backbone interact. energy: 0.866 local terms energy: -112.765572 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: 7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -159.642298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.642298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.642298 (E_RNA) where: Base-Base interactions energy: -43.646 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.600 local terms energy: -115.595267 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.854 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: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -153.051032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.051032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.051032 (E_RNA) where: Base-Base interactions energy: -45.127 where: short stacking energy: -40.005 Base-Backbone interact. energy: -1.514 local terms energy: -106.409536 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: 10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -575.646466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646466 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.303 local terms energy: -204.753584 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -452.904934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.904934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.904934 (E_RNA) where: Base-Base interactions energy: -263.068 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.468 local terms energy: -189.368632 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -456.411870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.411870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.411870 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.206 local terms energy: -170.825934 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -336.082463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.082463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.082463 (E_RNA) where: Base-Base interactions energy: -175.858 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.366 local terms energy: -159.858722 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -315.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552822 (E_RNA) where: Base-Base interactions energy: -163.116 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.526 local terms energy: -153.105044 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -17.244 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -223.334629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.334629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.334629 (E_RNA) where: Base-Base interactions energy: -95.463 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.194 local terms energy: -129.406605 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -267.560340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.560340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.560340 (E_RNA) where: Base-Base interactions energy: -130.853 where: short stacking energy: -67.216 Base-Backbone interact. energy: -1.043 local terms energy: -135.664692 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -177.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.754144 (E_RNA) where: Base-Base interactions energy: -56.287 where: short stacking energy: -54.236 Base-Backbone interact. energy: -0.101 local terms energy: -121.366362 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -148.080751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.080751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.080751 (E_RNA) where: Base-Base interactions energy: -44.782 where: short stacking energy: -43.345 Base-Backbone interact. energy: -1.336 local terms energy: -103.381415 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: 7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -152.689270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.689270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.689270 (E_RNA) where: Base-Base interactions energy: -39.477 where: short stacking energy: -39.133 Base-Backbone interact. energy: -0.536 local terms energy: -112.676917 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: 6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -570.063043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063043 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -171.264 Base-Backbone interact. energy: 0.399 local terms energy: -190.622934 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -476.078244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.078244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.078244 (E_RNA) where: Base-Base interactions energy: -289.657 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.207 local terms energy: -186.214715 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -35.442 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -440.540567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.540567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.540567 (E_RNA) where: Base-Base interactions energy: -276.398 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.593 local terms energy: -165.555375 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -333.399474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.399474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.399474 (E_RNA) where: Base-Base interactions energy: -178.537 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.709 local terms energy: -156.968898 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -314.769453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.769453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.769453 (E_RNA) where: Base-Base interactions energy: -156.502 where: short stacking energy: -86.071 Base-Backbone interact. energy: 1.021 local terms energy: -159.288691 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -291.817053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.817053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.817053 (E_RNA) where: Base-Base interactions energy: -144.033 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.160 local terms energy: -147.624579 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -7.538 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -190.020090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.020090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.020090 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -49.441 Base-Backbone interact. energy: -0.096 local terms energy: -135.882231 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -174.799857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.799857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.799857 (E_RNA) where: Base-Base interactions energy: -55.078 where: short stacking energy: -48.621 Base-Backbone interact. energy: 0.212 local terms energy: -120.773752 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: 5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -158.115470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.115470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.115470 (E_RNA) where: Base-Base interactions energy: -45.805 where: short stacking energy: -44.615 Base-Backbone interact. energy: 0.707 local terms energy: -113.526047 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: 8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -148.667133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.667133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.667133 (E_RNA) where: Base-Base interactions energy: -46.439 where: short stacking energy: -46.439 Base-Backbone interact. energy: -0.614 local terms energy: -101.614007 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: 5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -561.803444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.803444 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -154.847 Base-Backbone interact. energy: 1.774 local terms energy: -198.561923 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -475.234591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.234591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.234591 (E_RNA) where: Base-Base interactions energy: -303.150 where: short stacking energy: -145.857 Base-Backbone interact. energy: 0.178 local terms energy: -172.262238 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -21.812 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -430.832939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.832939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.832939 (E_RNA) where: Base-Base interactions energy: -264.226 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.368 local terms energy: -166.852934 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -359.537341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.537341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.537341 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -96.491 Base-Backbone interact. energy: -0.323 local terms energy: -162.256255 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -315.350229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.350229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.350229 (E_RNA) where: Base-Base interactions energy: -175.172 where: short stacking energy: -87.010 Base-Backbone interact. energy: 1.242 local terms energy: -148.914580 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -306.913403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.913403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.913403 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.230 local terms energy: -146.641596 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -191.281723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.281723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.281723 (E_RNA) where: Base-Base interactions energy: -56.771 where: short stacking energy: -51.431 Base-Backbone interact. energy: -0.340 local terms energy: -137.410327 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -178.189192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.189192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.189192 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -39.663 Base-Backbone interact. energy: 1.233 local terms energy: -130.451071 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -158.513064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.513064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.513064 (E_RNA) where: Base-Base interactions energy: -41.583 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.350 local terms energy: -116.579601 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -142.938104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.938104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.938104 (E_RNA) where: Base-Base interactions energy: -22.747 where: short stacking energy: -22.747 Base-Backbone interact. energy: 1.385 local terms energy: -121.937200 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: 10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -535.785182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.785182 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -142.291 Base-Backbone interact. energy: -1.961 local terms energy: -168.804668 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -480.735841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.735841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.735841 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.373 local terms energy: -193.201394 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -449.193488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.193488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193488 (E_RNA) where: Base-Base interactions energy: -270.769 where: short stacking energy: -128.291 Base-Backbone interact. energy: -1.466 local terms energy: -176.959088 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -346.546401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.546401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.546401 (E_RNA) where: Base-Base interactions energy: -185.707 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.179 local terms energy: -160.822674 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -314.257314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.257314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.257314 (E_RNA) where: Base-Base interactions energy: -163.240 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.133 local terms energy: -150.884304 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -292.948049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.948049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.948049 (E_RNA) where: Base-Base interactions energy: -154.257 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.843 local terms energy: -137.899433 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -183.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.263111 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -48.924 Base-Backbone interact. energy: -1.132 local terms energy: -132.451357 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -173.031535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.031535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.031535 (E_RNA) where: Base-Base interactions energy: -64.455 where: short stacking energy: -46.050 Base-Backbone interact. energy: -0.167 local terms energy: -108.409323 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -162.871720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.871720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.871720 (E_RNA) where: Base-Base interactions energy: -42.277 where: short stacking energy: -35.820 Base-Backbone interact. energy: -0.694 local terms energy: -119.900701 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: 8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -160.708608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.708608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.708608 (E_RNA) where: Base-Base interactions energy: -50.357 where: short stacking energy: -22.609 Base-Backbone interact. energy: -1.277 local terms energy: -109.320787 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: 8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -542.034515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.034515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034515 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.272 local terms energy: -185.704712 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -493.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439826 (E_RNA) where: Base-Base interactions energy: -299.263 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.203 local terms energy: -193.974201 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -41.026 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -438.877460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.877460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.877460 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -116.589 Base-Backbone interact. energy: 1.030 local terms energy: -172.392124 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -357.542499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.542499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.542499 (E_RNA) where: Base-Base interactions energy: -192.565 where: short stacking energy: -77.574 Base-Backbone interact. energy: -0.211 local terms energy: -164.766515 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -310.523478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.523478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.523478 (E_RNA) where: Base-Base interactions energy: -164.844 where: short stacking energy: -90.162 Base-Backbone interact. energy: -0.139 local terms energy: -145.539621 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -280.419033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.419033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.419033 (E_RNA) where: Base-Base interactions energy: -143.699 where: short stacking energy: -64.179 Base-Backbone interact. energy: 1.225 local terms energy: -137.945200 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -13.051 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -182.370454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.370454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.370454 (E_RNA) where: Base-Base interactions energy: -51.393 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.179 local terms energy: -131.142427 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -171.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.518807 (E_RNA) where: Base-Base interactions energy: -62.084 where: short stacking energy: -56.222 Base-Backbone interact. energy: -1.090 local terms energy: -108.345689 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -15.879 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -170.117907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.117907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.117907 (E_RNA) where: Base-Base interactions energy: -53.414 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.094 local terms energy: -116.662700 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.553 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -148.787411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.787411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.787411 (E_RNA) where: Base-Base interactions energy: -50.059 where: short stacking energy: -47.489 Base-Backbone interact. energy: 1.130 local terms energy: -100.909598 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: 6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -548.936745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.936745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.936745 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -150.112 Base-Backbone interact. energy: 0.350 local terms energy: -190.717561 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -469.188855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.188855 (E_RNA) where: Base-Base interactions energy: -290.218 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.011 local terms energy: -179.384403 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -436.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.385646 (E_RNA) where: Base-Base interactions energy: -266.444 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.231 local terms energy: -172.012655 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -319.917860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.917860 (E_RNA) where: Base-Base interactions energy: -172.342 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.365 local terms energy: -147.720080 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -312.925843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.925843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925843 (E_RNA) where: Base-Base interactions energy: -165.018 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.443 local terms energy: -148.217470 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -283.061108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.061108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.061108 (E_RNA) where: Base-Base interactions energy: -153.293 where: short stacking energy: -88.594 Base-Backbone interact. energy: -0.491 local terms energy: -129.277391 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -183.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.205863 (E_RNA) where: Base-Base interactions energy: -49.556 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.396 local terms energy: -133.253758 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -186.475825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.475825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.475825 (E_RNA) where: Base-Base interactions energy: -55.946 where: short stacking energy: -42.151 Base-Backbone interact. energy: 0.309 local terms energy: -130.838585 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: 0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -163.528452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.528452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.528452 (E_RNA) where: Base-Base interactions energy: -47.459 where: short stacking energy: -47.448 Base-Backbone interact. energy: -0.759 local terms energy: -115.309726 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.657 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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -161.134771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.134771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.134771 (E_RNA) where: Base-Base interactions energy: -45.601 where: short stacking energy: -47.985 Base-Backbone interact. energy: -0.649 local terms energy: -114.984570 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: 8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -529.929291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929291 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -145.238 Base-Backbone interact. energy: -1.041 local terms energy: -181.219098 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -27.768 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: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -449.279317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.279317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.279317 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -127.455 Base-Backbone interact. energy: 1.789 local terms energy: -183.615873 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -30.557 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -452.506425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.506425 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -134.376 Base-Backbone interact. energy: -0.301 local terms energy: -173.666142 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -334.704133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.704133 (E_RNA) where: Base-Base interactions energy: -175.277 where: short stacking energy: -106.893 Base-Backbone interact. energy: 0.791 local terms energy: -160.217938 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -298.276162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.276162 (E_RNA) where: Base-Base interactions energy: -148.361 where: short stacking energy: -73.714 Base-Backbone interact. energy: 0.665 local terms energy: -150.579991 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -308.932443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.932443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.932443 (E_RNA) where: Base-Base interactions energy: -158.622 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.441 local terms energy: -149.869574 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -186.595128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.595128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.595128 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.657 local terms energy: -136.986519 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -159.928379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.928379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.928379 (E_RNA) where: Base-Base interactions energy: -46.956 where: short stacking energy: -43.760 Base-Backbone interact. energy: -0.417 local terms energy: -114.304809 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: 4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -157.915744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.915744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.915744 (E_RNA) where: Base-Base interactions energy: -36.813 where: short stacking energy: -35.282 Base-Backbone interact. energy: 4.214 local terms energy: -125.317248 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: 4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -141.663236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.663236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.663236 (E_RNA) where: Base-Base interactions energy: -42.450 where: short stacking energy: -33.459 Base-Backbone interact. energy: 3.846 local terms energy: -103.058443 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: 8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -549.461766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461766 (E_RNA) where: Base-Base interactions energy: -358.670 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.517 local terms energy: -190.274427 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -482.920360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.920360 (E_RNA) where: Base-Base interactions energy: -290.482 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.052 local terms energy: -192.386237 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -26.149 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -436.330150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.330150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330150 (E_RNA) where: Base-Base interactions energy: -272.888 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.940 local terms energy: -162.502758 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -314.397323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397323 (E_RNA) where: Base-Base interactions energy: -162.377 where: short stacking energy: -92.422 Base-Backbone interact. energy: 0.313 local terms energy: -152.333765 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -268.108327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.108327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.108327 (E_RNA) where: Base-Base interactions energy: -135.877 where: short stacking energy: -67.292 Base-Backbone interact. energy: -0.274 local terms energy: -132.603207 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -293.244028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.244028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.244028 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.660 local terms energy: -146.487014 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -191.316530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.316530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.316530 (E_RNA) where: Base-Base interactions energy: -62.650 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.486 local terms energy: -128.181238 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -173.849334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.849334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.849334 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -31.452 Base-Backbone interact. energy: 1.435 local terms energy: -139.476380 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: 7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -151.042536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.042536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.042536 (E_RNA) where: Base-Base interactions energy: -48.040 where: short stacking energy: -46.349 Base-Backbone interact. energy: 0.351 local terms energy: -103.354365 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -147.666120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.666120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.666120 (E_RNA) where: Base-Base interactions energy: -36.418 where: short stacking energy: -36.203 Base-Backbone interact. energy: -0.447 local terms energy: -111.263091 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -562.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668762 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.203 local terms energy: -188.929173 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -467.842596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.842596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.842596 (E_RNA) where: Base-Base interactions energy: -278.569 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.428 local terms energy: -188.845858 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -42.793 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -462.235993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.235993 (E_RNA) where: Base-Base interactions energy: -281.268 where: short stacking energy: -121.511 Base-Backbone interact. energy: -1.216 local terms energy: -179.914896 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -29.012 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: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -341.840575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.840575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840575 (E_RNA) where: Base-Base interactions energy: -182.979 where: short stacking energy: -106.331 Base-Backbone interact. energy: 3.208 local terms energy: -162.505266 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -269.785451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.785451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.785451 (E_RNA) where: Base-Base interactions energy: -103.616 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.176 local terms energy: -165.993596 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -291.524456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.524456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.524456 (E_RNA) where: Base-Base interactions energy: -142.205 where: short stacking energy: -82.318 Base-Backbone interact. energy: -1.727 local terms energy: -148.290583 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -188.956963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.956963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.956963 (E_RNA) where: Base-Base interactions energy: -49.148 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.290 local terms energy: -139.519107 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -172.416384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.416384 (E_RNA) where: Base-Base interactions energy: -53.624 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.449 local terms energy: -120.133057 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: 6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -153.594372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.594372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.594372 (E_RNA) where: Base-Base interactions energy: -28.330 where: short stacking energy: -24.797 Base-Backbone interact. energy: -0.775 local terms energy: -124.490016 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: 13.019 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -153.011396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.011396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.011396 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -27.896 Base-Backbone interact. energy: 0.214 local terms energy: -107.964791 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: 17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -582.430721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430721 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.632 local terms energy: -205.174362 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -29.561 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: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -461.672065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.672065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.672065 (E_RNA) where: Base-Base interactions energy: -268.506 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.156 local terms energy: -194.483432 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -463.342623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.342623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.342623 (E_RNA) where: Base-Base interactions energy: -278.880 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.902 local terms energy: -183.560791 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -31.723 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -310.171290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.171290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.171290 (E_RNA) where: Base-Base interactions energy: -164.303 where: short stacking energy: -92.569 Base-Backbone interact. energy: -0.356 local terms energy: -145.512153 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -270.880262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.880262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.880262 (E_RNA) where: Base-Base interactions energy: -122.494 where: short stacking energy: -72.129 Base-Backbone interact. energy: 0.570 local terms energy: -148.956516 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -283.524196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.524196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.524196 (E_RNA) where: Base-Base interactions energy: -140.202 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.251 local terms energy: -143.859919 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -185.535678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.535678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.535678 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -35.125 Base-Backbone interact. energy: 0.032 local terms energy: -132.251467 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.754 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -170.820353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.820353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.820353 (E_RNA) where: Base-Base interactions energy: -48.314 where: short stacking energy: -45.672 Base-Backbone interact. energy: -0.262 local terms energy: -126.024158 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -162.076938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.076938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.076938 (E_RNA) where: Base-Base interactions energy: -45.672 where: short stacking energy: -33.569 Base-Backbone interact. energy: -0.737 local terms energy: -115.668077 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -151.758249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.758249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.758249 (E_RNA) where: Base-Base interactions energy: -41.256 where: short stacking energy: -21.834 Base-Backbone interact. energy: 0.026 local terms energy: -110.527961 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: 9.025 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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -573.902164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.902164 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.458 local terms energy: -191.121857 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -442.858398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.858398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.858398 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.049 local terms energy: -168.330049 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -32.301 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: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -431.847019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.847019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.847019 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -118.513 Base-Backbone interact. energy: -0.693 local terms energy: -163.197388 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -323.399214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.399214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.399214 (E_RNA) where: Base-Base interactions energy: -165.455 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.256 local terms energy: -157.687497 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -280.093115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.093115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.093115 (E_RNA) where: Base-Base interactions energy: -124.229 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.308 local terms energy: -155.555830 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -300.501794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.501794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.501794 (E_RNA) where: Base-Base interactions energy: -158.545 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.402 local terms energy: -141.554656 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -176.695238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.695238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.695238 (E_RNA) where: Base-Base interactions energy: -48.383 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.030 local terms energy: -129.943835 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -195.805855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.805855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.805855 (E_RNA) where: Base-Base interactions energy: -74.331 where: short stacking energy: -74.331 Base-Backbone interact. energy: -0.337 local terms energy: -121.981626 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -164.871433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.871433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.871433 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.547 local terms energy: -114.061426 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: 8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -145.098485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.098485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.098485 (E_RNA) where: Base-Base interactions energy: -31.995 where: short stacking energy: -30.944 Base-Backbone interact. energy: -0.623 local terms energy: -112.480092 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -556.984169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.984169 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -154.736 Base-Backbone interact. energy: 0.535 local terms energy: -183.750541 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -456.977841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.977841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.977841 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.282 local terms energy: -175.679887 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -445.461082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.461082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.461082 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.606 local terms energy: -174.283194 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -318.195889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.195889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.195889 (E_RNA) where: Base-Base interactions energy: -157.205 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.097 local terms energy: -160.894228 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -260.068718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.068718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.068718 (E_RNA) where: Base-Base interactions energy: -126.436 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.470 local terms energy: -133.162474 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -292.086804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.086804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.086804 (E_RNA) where: Base-Base interactions energy: -155.371 where: short stacking energy: -79.958 Base-Backbone interact. energy: 1.043 local terms energy: -138.415316 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -178.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.912940 (E_RNA) where: Base-Base interactions energy: -56.198 where: short stacking energy: -45.384 Base-Backbone interact. energy: 1.063 local terms energy: -124.566893 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: 3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -177.493973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.493973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.493973 (E_RNA) where: Base-Base interactions energy: -47.670 where: short stacking energy: -47.670 Base-Backbone interact. energy: -0.540 local terms energy: -129.283951 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: 4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -158.452450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.452450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.452450 (E_RNA) where: Base-Base interactions energy: -38.819 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.395 local terms energy: -119.576815 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: 9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -148.265893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.265893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.265893 (E_RNA) where: Base-Base interactions energy: -44.988 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.071 local terms energy: -103.206912 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: 2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -569.572225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572225 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -154.953 Base-Backbone interact. energy: 2.349 local terms energy: -187.531426 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -40.403 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -473.702250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.702250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.702250 (E_RNA) where: Base-Base interactions energy: -296.959 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.676 local terms energy: -177.166678 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -434.234270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.234270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.234270 (E_RNA) where: Base-Base interactions energy: -255.815 where: short stacking energy: -114.330 Base-Backbone interact. energy: -1.658 local terms energy: -176.761041 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -316.602325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.602325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.602325 (E_RNA) where: Base-Base interactions energy: -160.467 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.547 local terms energy: -155.587847 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -12.655 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -306.381713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.381713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.381713 (E_RNA) where: Base-Base interactions energy: -165.970 where: short stacking energy: -90.246 Base-Backbone interact. energy: -0.150 local terms energy: -142.224405 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -266.062631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.062631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.062631 (E_RNA) where: Base-Base interactions energy: -115.665 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.504 local terms energy: -149.893927 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -212.136849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.136849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.136849 (E_RNA) where: Base-Base interactions energy: -63.131 where: short stacking energy: -59.774 Base-Backbone interact. energy: -0.180 local terms energy: -148.826064 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -176.957544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.957544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.957544 (E_RNA) where: Base-Base interactions energy: -52.189 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.401 local terms energy: -126.168576 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: 7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -168.914448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.914448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.914448 (E_RNA) where: Base-Base interactions energy: -36.892 where: short stacking energy: -33.065 Base-Backbone interact. energy: 0.082 local terms energy: -132.103693 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -147.508095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.508095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.508095 (E_RNA) where: Base-Base interactions energy: -37.215 where: short stacking energy: -35.415 Base-Backbone interact. energy: 0.158 local terms energy: -110.451123 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: 5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -554.463149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463149 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.606 local terms energy: -170.787032 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -27.811 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -455.610161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.610161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.610161 (E_RNA) where: Base-Base interactions energy: -279.173 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.553 local terms energy: -177.386044 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -442.552790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.552790 (E_RNA) where: Base-Base interactions energy: -258.562 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.085 local terms energy: -184.660731 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -346.105525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.105525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.105525 (E_RNA) where: Base-Base interactions energy: -181.457 where: short stacking energy: -102.066 Base-Backbone interact. energy: -0.739 local terms energy: -163.909189 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -335.645447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.645447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.645447 (E_RNA) where: Base-Base interactions energy: -190.274 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.436 local terms energy: -145.158829 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -215.047286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.047286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.047286 (E_RNA) where: Base-Base interactions energy: -82.976 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.168 local terms energy: -131.903123 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -214.113304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.113304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.113304 (E_RNA) where: Base-Base interactions energy: -83.712 where: short stacking energy: -45.454 Base-Backbone interact. energy: 0.529 local terms energy: -131.235825 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: 2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -155.031921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.031921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.031921 (E_RNA) where: Base-Base interactions energy: -46.503 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.622 local terms energy: -107.958886 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: 4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -152.151905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.151905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.151905 (E_RNA) where: Base-Base interactions energy: -33.408 where: short stacking energy: -33.408 Base-Backbone interact. energy: 1.030 local terms energy: -122.769562 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: 8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -167.750828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.750828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.750828 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -42.586 Base-Backbone interact. energy: 2.000 local terms energy: -117.509843 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: 7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -561.681850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.681850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681850 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.188 local terms energy: -193.770304 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -465.018436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.018436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.018436 (E_RNA) where: Base-Base interactions energy: -276.835 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.705 local terms energy: -188.012359 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -436.542449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.542449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.542449 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -131.089 Base-Backbone interact. energy: -0.245 local terms energy: -184.972282 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -316.960048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.960048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.960048 (E_RNA) where: Base-Base interactions energy: -154.494 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.180 local terms energy: -162.286418 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -312.610324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.610324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.610324 (E_RNA) where: Base-Base interactions energy: -157.870 where: short stacking energy: -75.919 Base-Backbone interact. energy: -1.192 local terms energy: -154.126913 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -215.353962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.353962 (E_RNA) where: Base-Base interactions energy: -71.011 where: short stacking energy: -55.382 Base-Backbone interact. energy: -0.389 local terms energy: -144.077293 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -232.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.298943 (E_RNA) where: Base-Base interactions energy: -98.788 where: short stacking energy: -53.188 Base-Backbone interact. energy: -0.678 local terms energy: -132.833455 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: 5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -169.911366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.911366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.911366 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -41.222 Base-Backbone interact. energy: -1.265 local terms energy: -124.006514 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -157.976606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.976606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.976606 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.777 local terms energy: -111.174255 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: 8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -146.237016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.237016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.237016 (E_RNA) where: Base-Base interactions energy: -39.484 where: short stacking energy: -27.052 Base-Backbone interact. energy: -0.189 local terms energy: -106.564715 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: 15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -589.607102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607102 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.909 local terms energy: -197.239420 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -29.013 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: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -446.231970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.231970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.231970 (E_RNA) where: Base-Base interactions energy: -258.926 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.201 local terms energy: -187.104833 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -33.163 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -403.376782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.376782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.376782 (E_RNA) where: Base-Base interactions energy: -221.405 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.114 local terms energy: -181.857316 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -317.711401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.711401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.711401 (E_RNA) where: Base-Base interactions energy: -163.346 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.489 local terms energy: -154.811906 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -304.171837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.171837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.171837 (E_RNA) where: Base-Base interactions energy: -157.746 where: short stacking energy: -89.065 Base-Backbone interact. energy: 1.084 local terms energy: -147.509823 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -233.875951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.875951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.875951 (E_RNA) where: Base-Base interactions energy: -95.886 where: short stacking energy: -58.461 Base-Backbone interact. energy: 0.690 local terms energy: -140.143250 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -191.565270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.565270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.565270 (E_RNA) where: Base-Base interactions energy: -56.338 where: short stacking energy: -52.271 Base-Backbone interact. energy: 0.545 local terms energy: -136.480687 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.126 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: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -169.828523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.828523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.828523 (E_RNA) where: Base-Base interactions energy: -46.364 where: short stacking energy: -44.550 Base-Backbone interact. energy: 0.723 local terms energy: -126.119812 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: 5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -152.017498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.017498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.017498 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -36.231 Base-Backbone interact. energy: 0.364 local terms energy: -114.529379 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -158.349274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.349274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.349274 (E_RNA) where: Base-Base interactions energy: -64.743 where: short stacking energy: -40.489 Base-Backbone interact. energy: 1.662 local terms energy: -97.718737 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.200 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: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -581.500364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500364 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.203 local terms energy: -209.882987 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -476.602378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.602378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.602378 (E_RNA) where: Base-Base interactions energy: -296.574 where: short stacking energy: -138.427 Base-Backbone interact. energy: 1.217 local terms energy: -181.255126 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -372.340214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.340214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.340214 (E_RNA) where: Base-Base interactions energy: -205.426 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.429 local terms energy: -166.485090 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -17.450 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -360.544216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.544216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.544216 (E_RNA) where: Base-Base interactions energy: -212.841 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.871 local terms energy: -146.831870 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -342.327907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.327907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.327907 (E_RNA) where: Base-Base interactions energy: -193.163 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.430 local terms energy: -148.734270 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -245.113127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.113127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.113127 (E_RNA) where: Base-Base interactions energy: -107.863 where: short stacking energy: -73.094 Base-Backbone interact. energy: 0.102 local terms energy: -137.738344 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -182.443385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.443385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.443385 (E_RNA) where: Base-Base interactions energy: -45.619 where: short stacking energy: -42.727 Base-Backbone interact. energy: -0.225 local terms energy: -136.696241 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -170.318450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.318450 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -44.763 Base-Backbone interact. energy: 0.044 local terms energy: -120.902396 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: 2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -159.096331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.096331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.096331 (E_RNA) where: Base-Base interactions energy: -37.410 where: short stacking energy: -37.022 Base-Backbone interact. energy: -0.376 local terms energy: -121.648582 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -142.832292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.832292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.832292 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.757 local terms energy: -111.515828 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: 3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -567.580192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580192 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -163.094 Base-Backbone interact. energy: 2.092 local terms energy: -197.843424 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -25.956 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: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -451.995161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.995161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.995161 (E_RNA) where: Base-Base interactions energy: -278.111 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.231 local terms energy: -173.652543 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -391.822980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.822980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.822980 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.733 local terms energy: -177.413775 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -28.416 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: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -330.292076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.292076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.292076 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -96.149 Base-Backbone interact. energy: -1.576 local terms energy: -156.266816 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -359.034585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.034585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.034585 (E_RNA) where: Base-Base interactions energy: -195.168 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.405 local terms energy: -163.461127 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -272.288267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.288267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.288267 (E_RNA) where: Base-Base interactions energy: -143.796 where: short stacking energy: -87.462 Base-Backbone interact. energy: -0.150 local terms energy: -130.315297 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -183.622520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.622520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.622520 (E_RNA) where: Base-Base interactions energy: -54.567 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.393 local terms energy: -132.095904 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -173.897371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.897371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.897371 (E_RNA) where: Base-Base interactions energy: -56.882 where: short stacking energy: -39.438 Base-Backbone interact. energy: -1.480 local terms energy: -115.534826 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: 5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -154.725849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.725849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.725849 (E_RNA) where: Base-Base interactions energy: -39.530 where: short stacking energy: -36.834 Base-Backbone interact. energy: -0.610 local terms energy: -115.819917 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: 7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -161.981777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.981777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.981777 (E_RNA) where: Base-Base interactions energy: -41.358 where: short stacking energy: -37.781 Base-Backbone interact. energy: -1.427 local terms energy: -119.890965 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -569.385451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385451 (E_RNA) where: Base-Base interactions energy: -359.045 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.915 local terms energy: -209.425080 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -31.048 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: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -452.431924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.431924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.431924 (E_RNA) where: Base-Base interactions energy: -266.361 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.953 local terms energy: -185.118247 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -373.140983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.140983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.140983 (E_RNA) where: Base-Base interactions energy: -213.220 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.518 local terms energy: -159.742624 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -320.910181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.910181 (E_RNA) where: Base-Base interactions energy: -153.897 where: short stacking energy: -83.749 Base-Backbone interact. energy: -0.341 local terms energy: -166.671938 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -337.248644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.248644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.248644 (E_RNA) where: Base-Base interactions energy: -194.985 where: short stacking energy: -93.540 Base-Backbone interact. energy: -0.720 local terms energy: -141.543841 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -235.574591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.574591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.574591 (E_RNA) where: Base-Base interactions energy: -108.918 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.070 local terms energy: -128.900641 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -198.622292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.622292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.622292 (E_RNA) where: Base-Base interactions energy: -58.776 where: short stacking energy: -57.865 Base-Backbone interact. energy: 0.786 local terms energy: -140.632756 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -161.001692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.001692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.001692 (E_RNA) where: Base-Base interactions energy: -34.233 where: short stacking energy: -34.233 Base-Backbone interact. energy: -1.284 local terms energy: -125.484590 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: 10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -161.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.712199 (E_RNA) where: Base-Base interactions energy: -41.379 where: short stacking energy: -29.890 Base-Backbone interact. energy: 0.080 local terms energy: -120.421509 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: 5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -157.691538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.691538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.691538 (E_RNA) where: Base-Base interactions energy: -35.570 where: short stacking energy: -34.743 Base-Backbone interact. energy: -0.275 local terms energy: -121.846504 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -572.957330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957330 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.459 local terms energy: -184.056056 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -480.194053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.194053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.194053 (E_RNA) where: Base-Base interactions energy: -307.932 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.474 local terms energy: -171.788059 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -418.592597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.592597 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -120.886 Base-Backbone interact. energy: 0.209 local terms energy: -166.308814 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -385.614438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614438 (E_RNA) where: Base-Base interactions energy: -219.551 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.313 local terms energy: -166.045089 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -319.893683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.893683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.893683 (E_RNA) where: Base-Base interactions energy: -182.081 where: short stacking energy: -95.896 Base-Backbone interact. energy: 0.190 local terms energy: -138.002418 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -241.819697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.819697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.819697 (E_RNA) where: Base-Base interactions energy: -112.382 where: short stacking energy: -69.376 Base-Backbone interact. energy: 0.359 local terms energy: -130.097906 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -178.111739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.111739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.111739 (E_RNA) where: Base-Base interactions energy: -44.012 where: short stacking energy: -44.012 Base-Backbone interact. energy: -1.257 local terms energy: -132.935288 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -18.745 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: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -186.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.743317 (E_RNA) where: Base-Base interactions energy: -64.645 where: short stacking energy: -53.834 Base-Backbone interact. energy: -0.751 local terms energy: -121.881236 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -157.775929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.775929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.775929 (E_RNA) where: Base-Base interactions energy: -37.569 where: short stacking energy: -37.569 Base-Backbone interact. energy: 0.677 local terms energy: -121.163284 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: 7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -148.400422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.400422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.400422 (E_RNA) where: Base-Base interactions energy: -36.436 where: short stacking energy: -30.803 Base-Backbone interact. energy: -0.419 local terms energy: -111.545539 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: 12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -558.522101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522101 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -155.813 Base-Backbone interact. energy: 2.936 local terms energy: -193.297763 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -31.795 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: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -478.161936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.161936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.161936 (E_RNA) where: Base-Base interactions energy: -294.968 where: short stacking energy: -126.615 Base-Backbone interact. energy: -1.054 local terms energy: -183.252244 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -415.590264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.590264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.590264 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.629 local terms energy: -167.789716 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -375.248811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.248811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.248811 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.340 local terms energy: -157.288452 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -274.677780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.677780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.677780 (E_RNA) where: Base-Base interactions energy: -123.776 where: short stacking energy: -77.934 Base-Backbone interact. energy: 3.685 local terms energy: -155.172423 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -289.784305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.784305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.784305 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.066 local terms energy: -153.388485 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -176.342211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.342211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.342211 (E_RNA) where: Base-Base interactions energy: -42.614 where: short stacking energy: -42.614 Base-Backbone interact. energy: 0.029 local terms energy: -134.062582 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -169.203616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.203616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.203616 (E_RNA) where: Base-Base interactions energy: -48.001 where: short stacking energy: -43.037 Base-Backbone interact. energy: -1.648 local terms energy: -120.812495 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -153.178963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.178963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.178963 (E_RNA) where: Base-Base interactions energy: -32.508 where: short stacking energy: -32.508 Base-Backbone interact. energy: 0.184 local terms energy: -121.218354 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: 7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -143.820212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.820212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.820212 (E_RNA) where: Base-Base interactions energy: -28.617 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.474 local terms energy: -114.729318 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: 8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -547.840249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.840249 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -146.695 Base-Backbone interact. energy: -1.106 local terms energy: -186.205496 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -462.679313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679313 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.702 local terms energy: -179.385382 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -401.768605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.768605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.768605 (E_RNA) where: Base-Base interactions energy: -237.072 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.467 local terms energy: -164.229405 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -334.928018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.928018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.928018 (E_RNA) where: Base-Base interactions energy: -169.425 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.033 local terms energy: -165.733841 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -303.899509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.899509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.899509 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -83.262 Base-Backbone interact. energy: -1.216 local terms energy: -146.771070 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -303.028463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.028463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.028463 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -87.770 Base-Backbone interact. energy: -0.284 local terms energy: -143.924486 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -186.193559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.193559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.193559 (E_RNA) where: Base-Base interactions energy: -57.203 where: short stacking energy: -50.088 Base-Backbone interact. energy: -0.635 local terms energy: -129.108162 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -175.508369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.508369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.508369 (E_RNA) where: Base-Base interactions energy: -43.624 where: short stacking energy: -42.126 Base-Backbone interact. energy: 2.406 local terms energy: -134.290486 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -164.190625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.190625 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -53.918 Base-Backbone interact. energy: -0.701 local terms energy: -113.716728 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -156.835882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.835882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.835882 (E_RNA) where: Base-Base interactions energy: -60.133 where: short stacking energy: -31.413 Base-Backbone interact. energy: -0.699 local terms energy: -96.003360 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: 11.717 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: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -567.224714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.224714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.224714 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.191 local terms energy: -203.029663 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -32.292 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: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -472.662179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.662179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.662179 (E_RNA) where: Base-Base interactions energy: -292.773 where: short stacking energy: -140.370 Base-Backbone interact. energy: 0.270 local terms energy: -180.159167 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -401.376078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.376078 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.168 local terms energy: -163.597181 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -359.745209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.745209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.745209 (E_RNA) where: Base-Base interactions energy: -196.286 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.441 local terms energy: -165.007897 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -306.177913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.177913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.177913 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.020 local terms energy: -141.645592 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -276.297025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.297025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.297025 (E_RNA) where: Base-Base interactions energy: -137.608 where: short stacking energy: -62.181 Base-Backbone interact. energy: 0.618 local terms energy: -140.761340 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -187.968650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.968650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.968650 (E_RNA) where: Base-Base interactions energy: -60.593 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.417 local terms energy: -127.684692 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -182.238507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.238507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.238507 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.921 local terms energy: -132.095158 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -171.254851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.254851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.254851 (E_RNA) where: Base-Base interactions energy: -48.739 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.219 local terms energy: -122.296614 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -14.291 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -163.595327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.595327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.595327 (E_RNA) where: Base-Base interactions energy: -46.660 where: short stacking energy: -41.713 Base-Backbone interact. energy: -1.244 local terms energy: -120.298187 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: 3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -559.006545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006545 (E_RNA) where: Base-Base interactions energy: -358.293 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.742 local terms energy: -199.972242 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -483.798001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.798001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798001 (E_RNA) where: Base-Base interactions energy: -291.567 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.137 local terms energy: -192.093354 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -30.392 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -417.074671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.074671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.074671 (E_RNA) where: Base-Base interactions energy: -236.328 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.197 local terms energy: -181.260489 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -333.674278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.674278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674278 (E_RNA) where: Base-Base interactions energy: -185.763 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.058 local terms energy: -147.853296 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -314.383817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.383817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.383817 (E_RNA) where: Base-Base interactions energy: -160.014 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.254 local terms energy: -154.115531 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -244.311162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.311162 (E_RNA) where: Base-Base interactions energy: -113.756 where: short stacking energy: -54.340 Base-Backbone interact. energy: -0.391 local terms energy: -130.164642 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -236.507403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.507403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.507403 (E_RNA) where: Base-Base interactions energy: -122.798 where: short stacking energy: -48.948 Base-Backbone interact. energy: -2.220 local terms energy: -111.489140 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -184.304214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.304214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.304214 (E_RNA) where: Base-Base interactions energy: -47.866 where: short stacking energy: -39.432 Base-Backbone interact. energy: -1.065 local terms energy: -135.819475 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: 7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -156.373037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.373037 (E_RNA) where: Base-Base interactions energy: -55.053 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.019 local terms energy: -101.301324 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: 6.226 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -146.809325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.809325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.809325 (E_RNA) where: Base-Base interactions energy: -31.333 where: short stacking energy: -28.643 Base-Backbone interact. energy: -0.459 local terms energy: -117.005932 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: 8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -573.731512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731512 (E_RNA) where: Base-Base interactions energy: -373.784 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.666 local terms energy: -199.281340 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -31.704 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -510.767877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767877 (E_RNA) where: Base-Base interactions energy: -319.874 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.334 local terms energy: -190.880581 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -408.015677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.015677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.015677 (E_RNA) where: Base-Base interactions energy: -230.204 where: short stacking energy: -113.875 Base-Backbone interact. energy: -0.276 local terms energy: -177.843172 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -307.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.669629 (E_RNA) where: Base-Base interactions energy: -159.584 where: short stacking energy: -79.433 Base-Backbone interact. energy: 2.483 local terms energy: -150.568721 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -318.711962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.711962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.711962 (E_RNA) where: Base-Base interactions energy: -171.191 where: short stacking energy: -94.749 Base-Backbone interact. energy: 0.632 local terms energy: -148.153168 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -212.192788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.192788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.192788 (E_RNA) where: Base-Base interactions energy: -75.854 where: short stacking energy: -47.259 Base-Backbone interact. energy: 0.323 local terms energy: -136.661748 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -183.378429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.378429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.378429 (E_RNA) where: Base-Base interactions energy: -48.896 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.978 local terms energy: -133.504521 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: 4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -180.114962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.114962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.114962 (E_RNA) where: Base-Base interactions energy: -62.648 where: short stacking energy: -31.437 Base-Backbone interact. energy: 1.765 local terms energy: -121.274754 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: 3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -147.055483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.055483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.055483 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -36.856 Base-Backbone interact. energy: -0.229 local terms energy: -109.202155 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 12.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -163.370621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.370621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.370621 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.404 local terms energy: -103.494084 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 3.536 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -572.966863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966863 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.928 local terms energy: -198.411543 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -480.171171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.171171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.171171 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -141.150 Base-Backbone interact. energy: 1.123 local terms energy: -184.452781 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -373.410686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.410686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.410686 (E_RNA) where: Base-Base interactions energy: -214.733 where: short stacking energy: -101.544 Base-Backbone interact. energy: 0.641 local terms energy: -159.318869 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -302.593735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.593735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.593735 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -81.518 Base-Backbone interact. energy: -0.032 local terms energy: -157.009849 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -14.711 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -317.509711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.509711 (E_RNA) where: Base-Base interactions energy: -173.066 where: short stacking energy: -85.056 Base-Backbone interact. energy: -1.405 local terms energy: -154.298029 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 11.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -218.321438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.321438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.321438 (E_RNA) where: Base-Base interactions energy: -77.856 where: short stacking energy: -60.261 Base-Backbone interact. energy: 0.249 local terms energy: -141.732902 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -212.948055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.948055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.948055 (E_RNA) where: Base-Base interactions energy: -72.677 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.860 local terms energy: -140.727285 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -175.790595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.790595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.790595 (E_RNA) where: Base-Base interactions energy: -61.791 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.538 local terms energy: -113.462326 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -170.630464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.630464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.630464 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -53.490 Base-Backbone interact. energy: -0.132 local terms energy: -114.498698 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -152.484711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.484711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.484711 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -36.730 Base-Backbone interact. energy: -1.980 local terms energy: -110.060332 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: 6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -574.059087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059087 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.569 local terms energy: -201.654312 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -479.214226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214226 (E_RNA) where: Base-Base interactions energy: -297.354 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.519 local terms energy: -181.341081 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -34.077 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -280.953429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.953429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.953429 (E_RNA) where: Base-Base interactions energy: -120.852 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.390 local terms energy: -159.711630 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -367.169498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.169498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.169498 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -103.669 Base-Backbone interact. energy: 0.225 local terms energy: -159.889672 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -316.850886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.850886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.850886 (E_RNA) where: Base-Base interactions energy: -168.972 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.495 local terms energy: -149.362368 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -194.925725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.925725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.925725 (E_RNA) where: Base-Base interactions energy: -73.003 where: short stacking energy: -46.303 Base-Backbone interact. energy: 1.999 local terms energy: -123.921339 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -223.567353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.567353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.567353 (E_RNA) where: Base-Base interactions energy: -96.338 where: short stacking energy: -64.812 Base-Backbone interact. energy: -0.826 local terms energy: -126.403938 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -5.325 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -174.938526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.938526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.938526 (E_RNA) where: Base-Base interactions energy: -45.175 where: short stacking energy: -42.433 Base-Backbone interact. energy: 8.246 local terms energy: -141.454315 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -156.397018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.397018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.397018 (E_RNA) where: Base-Base interactions energy: -50.006 where: short stacking energy: -40.326 Base-Backbone interact. energy: 1.501 local terms energy: -108.155430 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: 8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -149.378095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.378095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378095 (E_RNA) where: Base-Base interactions energy: -47.976 where: short stacking energy: -35.978 Base-Backbone interact. energy: 1.364 local terms energy: -102.765791 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: 10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -573.978140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978140 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -158.763 Base-Backbone interact. energy: 1.552 local terms energy: -185.431655 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -27.500 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: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -485.815682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.815682 (E_RNA) where: Base-Base interactions energy: -308.744 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.389 local terms energy: -176.683220 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -363.849039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.849039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.849039 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.143 local terms energy: -178.514083 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -367.957214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.957214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.957214 (E_RNA) where: Base-Base interactions energy: -220.798 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.604 local terms energy: -146.554631 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -312.042019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.042019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.042019 (E_RNA) where: Base-Base interactions energy: -157.997 where: short stacking energy: -79.596 Base-Backbone interact. energy: 0.044 local terms energy: -154.088807 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -14.318 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -236.761981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.761981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.761981 (E_RNA) where: Base-Base interactions energy: -98.732 where: short stacking energy: -73.085 Base-Backbone interact. energy: 0.562 local terms energy: -138.607794 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -185.702075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.702075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.702075 (E_RNA) where: Base-Base interactions energy: -53.848 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.257 local terms energy: -133.344683 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -169.278332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.278332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.278332 (E_RNA) where: Base-Base interactions energy: -57.040 where: short stacking energy: -41.418 Base-Backbone interact. energy: -0.783 local terms energy: -113.318725 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: 6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -172.391777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.391777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.391777 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.930 local terms energy: -109.811015 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: 13.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -172.481217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.481217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.481217 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -54.594 Base-Backbone interact. energy: 1.849 local terms energy: -102.639944 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: 6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -566.136159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136159 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.374 local terms energy: -191.779219 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -26.985 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: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -477.651402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.651402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651402 (E_RNA) where: Base-Base interactions energy: -278.719 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.299 local terms energy: -198.633399 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -371.600939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.600939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.600939 (E_RNA) where: Base-Base interactions energy: -209.136 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.585 local terms energy: -161.880039 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -320.273645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273645 (E_RNA) where: Base-Base interactions energy: -161.910 where: short stacking energy: -93.317 Base-Backbone interact. energy: 0.107 local terms energy: -158.470543 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -311.112476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.112476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.112476 (E_RNA) where: Base-Base interactions energy: -157.010 where: short stacking energy: -65.975 Base-Backbone interact. energy: -1.741 local terms energy: -152.360655 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -7.026 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -226.047692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.047692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.047692 (E_RNA) where: Base-Base interactions energy: -90.766 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.417 local terms energy: -134.864175 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -175.896279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.896279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.896279 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -46.398 Base-Backbone interact. energy: 1.704 local terms energy: -120.655173 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: 9.157 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -169.551823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.551823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.551823 (E_RNA) where: Base-Base interactions energy: -47.661 where: short stacking energy: -42.083 Base-Backbone interact. energy: -0.458 local terms energy: -121.693777 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -168.497317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.497317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.497317 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -32.979 Base-Backbone interact. energy: 0.041 local terms energy: -130.262197 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -25.391 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -158.085507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.085507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.085507 (E_RNA) where: Base-Base interactions energy: -48.698 where: short stacking energy: -32.135 Base-Backbone interact. energy: 0.241 local terms energy: -110.536588 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: 8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -559.541473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541473 (E_RNA) where: Base-Base interactions energy: -370.963 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.216 local terms energy: -191.658087 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -476.280501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.280501 (E_RNA) where: Base-Base interactions energy: -295.778 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.658 local terms energy: -179.870344 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -381.913791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.913791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.913791 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -115.320 Base-Backbone interact. energy: 0.090 local terms energy: -171.538764 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -344.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.188412 (E_RNA) where: Base-Base interactions energy: -178.806 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.127 local terms energy: -166.012365 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -328.048577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.048577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.048577 (E_RNA) where: Base-Base interactions energy: -170.073 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.414 local terms energy: -160.433120 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -191.308385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.308385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.308385 (E_RNA) where: Base-Base interactions energy: -68.567 where: short stacking energy: -62.445 Base-Backbone interact. energy: 0.133 local terms energy: -122.875055 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -14.507 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -219.003675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.003675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.003675 (E_RNA) where: Base-Base interactions energy: -78.814 where: short stacking energy: -54.310 Base-Backbone interact. energy: -1.170 local terms energy: -139.019786 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -188.386817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.386817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.386817 (E_RNA) where: Base-Base interactions energy: -70.159 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.442 local terms energy: -119.044371 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -142.090401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.090401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.090401 (E_RNA) where: Base-Base interactions energy: -24.765 where: short stacking energy: -20.940 Base-Backbone interact. energy: -1.999 local terms energy: -115.326061 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: 8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -148.765769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.765769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.765769 (E_RNA) where: Base-Base interactions energy: -31.239 where: short stacking energy: -26.157 Base-Backbone interact. energy: -0.263 local terms energy: -117.275998 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: 9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -547.364238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364238 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.456 local terms energy: -182.302637 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -469.478492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.478492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.478492 (E_RNA) where: Base-Base interactions energy: -293.889 where: short stacking energy: -129.707 Base-Backbone interact. energy: -1.229 local terms energy: -174.360847 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -372.006204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.006204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.006204 (E_RNA) where: Base-Base interactions energy: -217.078 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.749 local terms energy: -154.179306 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -348.901909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.901909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.901909 (E_RNA) where: Base-Base interactions energy: -199.193 where: short stacking energy: -110.391 Base-Backbone interact. energy: 0.372 local terms energy: -151.552913 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -301.097387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.097387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.097387 (E_RNA) where: Base-Base interactions energy: -152.658 where: short stacking energy: -99.100 Base-Backbone interact. energy: -1.026 local terms energy: -147.960062 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -211.027150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.027150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.027150 (E_RNA) where: Base-Base interactions energy: -67.694 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.816 local terms energy: -142.549299 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -189.805146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.805146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.805146 (E_RNA) where: Base-Base interactions energy: -66.055 where: short stacking energy: -59.329 Base-Backbone interact. energy: 4.271 local terms energy: -128.020765 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -180.232607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.232607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.232607 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -53.905 Base-Backbone interact. energy: -0.159 local terms energy: -120.161375 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -151.701396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.701396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.701396 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -32.407 Base-Backbone interact. energy: 3.404 local terms energy: -118.207100 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: 6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -154.348597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.348597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.348597 (E_RNA) where: Base-Base interactions energy: -47.372 where: short stacking energy: -45.778 Base-Backbone interact. energy: 1.176 local terms energy: -108.152231 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: 4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -556.492190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.492190 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -151.798 Base-Backbone interact. energy: 0.702 local terms energy: -190.679179 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -464.424702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.424702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.424702 (E_RNA) where: Base-Base interactions energy: -277.835 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.836 local terms energy: -186.139745 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -376.536817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536817 (E_RNA) where: Base-Base interactions energy: -220.478 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.230 local terms energy: -155.828529 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -337.260725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.260725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.260725 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -86.935 Base-Backbone interact. energy: -0.722 local terms energy: -173.009216 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -296.204200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204200 (E_RNA) where: Base-Base interactions energy: -143.394 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.336 local terms energy: -152.574193 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -192.606215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.606215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.606215 (E_RNA) where: Base-Base interactions energy: -62.278 where: short stacking energy: -61.829 Base-Backbone interact. energy: -0.494 local terms energy: -130.826458 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -223.969019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.969019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.969019 (E_RNA) where: Base-Base interactions energy: -98.842 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.062 local terms energy: -125.065255 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -168.778898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.778898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.778898 (E_RNA) where: Base-Base interactions energy: -35.613 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.611 local terms energy: -132.554432 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: 14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -167.425688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.425688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.425688 (E_RNA) where: Base-Base interactions energy: -53.087 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.129 local terms energy: -114.798887 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: 2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -148.313070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.313070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.313070 (E_RNA) where: Base-Base interactions energy: -29.858 where: short stacking energy: -23.111 Base-Backbone interact. energy: 0.605 local terms energy: -119.059965 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -562.538077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538077 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -155.250 Base-Backbone interact. energy: 0.142 local terms energy: -201.035853 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.677 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -478.881784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.881784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.881784 (E_RNA) where: Base-Base interactions energy: -296.971 where: short stacking energy: -125.410 Base-Backbone interact. energy: -0.848 local terms energy: -182.790690 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -374.706857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.706857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.706857 (E_RNA) where: Base-Base interactions energy: -212.502 where: short stacking energy: -105.239 Base-Backbone interact. energy: -1.752 local terms energy: -160.452520 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -20.107 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -321.167476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.167476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.167476 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -85.001 Base-Backbone interact. energy: 1.202 local terms energy: -148.948703 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -264.223352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.223352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.223352 (E_RNA) where: Base-Base interactions energy: -121.148 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.623 local terms energy: -142.452065 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -228.150297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150297 (E_RNA) where: Base-Base interactions energy: -91.744 where: short stacking energy: -49.673 Base-Backbone interact. energy: -0.486 local terms energy: -135.920788 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -217.952800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.952800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.952800 (E_RNA) where: Base-Base interactions energy: -83.088 where: short stacking energy: -47.777 Base-Backbone interact. energy: 0.021 local terms energy: -134.886131 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: 2.516 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -165.858910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.858910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.858910 (E_RNA) where: Base-Base interactions energy: -52.609 where: short stacking energy: -46.262 Base-Backbone interact. energy: 0.851 local terms energy: -115.267322 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: 6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -167.353340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.353340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.353340 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.644 local terms energy: -122.223175 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -144.656310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.656310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.656310 (E_RNA) where: Base-Base interactions energy: -33.714 where: short stacking energy: -33.464 Base-Backbone interact. energy: -0.293 local terms energy: -111.058086 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -584.804519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804519 (E_RNA) where: Base-Base interactions energy: -371.137 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.413 local terms energy: -214.625488 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -466.746483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.746483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.746483 (E_RNA) where: Base-Base interactions energy: -289.978 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.314 local terms energy: -177.201147 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -411.540457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.540457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.540457 (E_RNA) where: Base-Base interactions energy: -237.113 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.301 local terms energy: -174.126669 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -345.638323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.638323 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -88.437 Base-Backbone interact. energy: 1.499 local terms energy: -139.653116 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -6.549 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -252.423977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.423977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.423977 (E_RNA) where: Base-Base interactions energy: -101.886 where: short stacking energy: -60.907 Base-Backbone interact. energy: -0.258 local terms energy: -150.279416 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -4.337 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -244.011969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.011969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.011969 (E_RNA) where: Base-Base interactions energy: -107.020 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.764 local terms energy: -136.227344 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -173.301485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.301485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.301485 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.310 local terms energy: -118.576115 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: 11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -168.132576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.132576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.132576 (E_RNA) where: Base-Base interactions energy: -39.147 where: short stacking energy: -36.954 Base-Backbone interact. energy: -0.597 local terms energy: -129.117454 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: 12.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -147.962252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.962252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.962252 (E_RNA) where: Base-Base interactions energy: -30.880 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.293 local terms energy: -117.225804 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: 5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -147.898051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.898051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.898051 (E_RNA) where: Base-Base interactions energy: -32.177 where: short stacking energy: -21.742 Base-Backbone interact. energy: 1.271 local terms energy: -118.437216 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -583.240998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240998 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -152.658 Base-Backbone interact. energy: -1.008 local terms energy: -190.099221 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -28.824 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: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -480.359134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.359134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.359134 (E_RNA) where: Base-Base interactions energy: -295.258 where: short stacking energy: -129.201 Base-Backbone interact. energy: 0.422 local terms energy: -185.522914 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -35.206 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -384.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.923480 (E_RNA) where: Base-Base interactions energy: -219.021 where: short stacking energy: -108.490 Base-Backbone interact. energy: -0.162 local terms energy: -165.916896 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -349.370733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.370733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.370733 (E_RNA) where: Base-Base interactions energy: -185.451 where: short stacking energy: -91.863 Base-Backbone interact. energy: -0.572 local terms energy: -165.778994 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -258.120518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.120518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.120518 (E_RNA) where: Base-Base interactions energy: -127.732 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.222 local terms energy: -130.348964 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -240.416419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.416419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.416419 (E_RNA) where: Base-Base interactions energy: -89.909 where: short stacking energy: -60.700 Base-Backbone interact. energy: 0.506 local terms energy: -151.013173 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -182.223285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.223285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.223285 (E_RNA) where: Base-Base interactions energy: -48.081 where: short stacking energy: -40.338 Base-Backbone interact. energy: -0.267 local terms energy: -133.874891 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -169.455710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.455710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.455710 (E_RNA) where: Base-Base interactions energy: -50.304 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.437 local terms energy: -118.715497 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: 6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -169.621711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.621711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.621711 (E_RNA) where: Base-Base interactions energy: -47.967 where: short stacking energy: -35.289 Base-Backbone interact. energy: -0.438 local terms energy: -121.216750 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -5.741 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -149.091857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.091857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.091857 (E_RNA) where: Base-Base interactions energy: -39.070 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.340 local terms energy: -110.194561 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: 4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -581.982747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982747 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -165.086 Base-Backbone interact. energy: 0.473 local terms energy: -188.090913 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -38.270 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -476.887691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.887691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.887691 (E_RNA) where: Base-Base interactions energy: -294.367 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.571 local terms energy: -181.949949 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -405.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.405232 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.728 local terms energy: -178.989423 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -347.613427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.613427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.613427 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.123 local terms energy: -160.022663 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.140 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: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -287.699616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.699616 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.214 local terms energy: -158.734049 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -251.767320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.767320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.767320 (E_RNA) where: Base-Base interactions energy: -108.185 where: short stacking energy: -74.260 Base-Backbone interact. energy: -0.618 local terms energy: -142.964673 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -185.745862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.745862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.745862 (E_RNA) where: Base-Base interactions energy: -51.614 where: short stacking energy: -45.762 Base-Backbone interact. energy: -0.444 local terms energy: -133.687367 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -1.290 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -176.741026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.741026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.741026 (E_RNA) where: Base-Base interactions energy: -54.239 where: short stacking energy: -48.566 Base-Backbone interact. energy: 1.331 local terms energy: -125.496110 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -154.578051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.578051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.578051 (E_RNA) where: Base-Base interactions energy: -51.177 where: short stacking energy: -34.044 Base-Backbone interact. energy: -1.124 local terms energy: -102.276910 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: 10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -147.888173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.888173 (E_RNA) where: Base-Base interactions energy: -31.745 where: short stacking energy: -28.778 Base-Backbone interact. energy: -0.054 local terms energy: -116.089055 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -565.714644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714644 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.938 local terms energy: -197.772117 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -44.296 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -505.439412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.439412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.439412 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -131.709 Base-Backbone interact. energy: -1.657 local terms energy: -197.179247 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -33.053 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -358.185577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.185577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.185577 (E_RNA) where: Base-Base interactions energy: -197.219 where: short stacking energy: -103.064 Base-Backbone interact. energy: 0.571 local terms energy: -162.530867 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -364.663194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.663194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.663194 (E_RNA) where: Base-Base interactions energy: -211.118 where: short stacking energy: -95.040 Base-Backbone interact. energy: 1.217 local terms energy: -154.762036 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -20.871 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -279.908651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.908651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.908651 (E_RNA) where: Base-Base interactions energy: -125.718 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.228 local terms energy: -154.710036 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -251.323973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.323973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.323973 (E_RNA) where: Base-Base interactions energy: -111.805 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.673 local terms energy: -142.142610 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -206.745162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.745162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.745162 (E_RNA) where: Base-Base interactions energy: -75.676 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.342 local terms energy: -131.936044 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: 7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -188.138853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.138853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.138853 (E_RNA) where: Base-Base interactions energy: -44.160 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.377 local terms energy: -143.602174 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -155.263532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.263532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.263532 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.718 local terms energy: -114.458949 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: 1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -175.943404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.943404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.943404 (E_RNA) where: Base-Base interactions energy: -78.885 where: short stacking energy: -38.574 Base-Backbone interact. energy: 1.193 local terms energy: -98.801377 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: 8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -561.723171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723171 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.896 local terms energy: -188.341435 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -477.432015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.432015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.432015 (E_RNA) where: Base-Base interactions energy: -299.310 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.703 local terms energy: -177.680041 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -359.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585497 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.150 local terms energy: -175.629414 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -25.254 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -359.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226508 (E_RNA) where: Base-Base interactions energy: -201.971 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.671 local terms energy: -156.584353 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -254.421220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.421220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.421220 (E_RNA) where: Base-Base interactions energy: -105.021 where: short stacking energy: -67.353 Base-Backbone interact. energy: -0.182 local terms energy: -151.023018 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -257.005676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.005676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.005676 (E_RNA) where: Base-Base interactions energy: -116.537 where: short stacking energy: -59.939 Base-Backbone interact. energy: -1.293 local terms energy: -139.280112 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -179.117011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.117011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.117011 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -45.569 Base-Backbone interact. energy: 1.801 local terms energy: -115.847756 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -171.242022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.242022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.242022 (E_RNA) where: Base-Base interactions energy: -53.918 where: short stacking energy: -51.686 Base-Backbone interact. energy: -0.112 local terms energy: -117.211263 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -162.992290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.992290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.992290 (E_RNA) where: Base-Base interactions energy: -49.661 where: short stacking energy: -41.010 Base-Backbone interact. energy: -0.677 local terms energy: -112.653464 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: 5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -139.496016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.496016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.496016 (E_RNA) where: Base-Base interactions energy: -33.017 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.770 local terms energy: -105.708951 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -575.245859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245859 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.400 local terms energy: -192.874976 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -31.815 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -467.516138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.516138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.516138 (E_RNA) where: Base-Base interactions energy: -289.717 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.244 local terms energy: -178.714157 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -394.567689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567689 (E_RNA) where: Base-Base interactions energy: -215.556 where: short stacking energy: -108.714 Base-Backbone interact. energy: 0.826 local terms energy: -180.115448 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -352.623989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.623989 (E_RNA) where: Base-Base interactions energy: -192.912 where: short stacking energy: -105.147 Base-Backbone interact. energy: -0.707 local terms energy: -159.005383 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -251.412069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.412069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.412069 (E_RNA) where: Base-Base interactions energy: -101.271 where: short stacking energy: -56.724 Base-Backbone interact. energy: 0.045 local terms energy: -150.300711 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -272.851191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.851191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.851191 (E_RNA) where: Base-Base interactions energy: -129.001 where: short stacking energy: -86.116 Base-Backbone interact. energy: -0.224 local terms energy: -143.626254 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -10.158 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -198.022449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.022449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.022449 (E_RNA) where: Base-Base interactions energy: -63.114 where: short stacking energy: -57.734 Base-Backbone interact. energy: -0.493 local terms energy: -134.415835 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -177.685585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.685585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.685585 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -53.215 Base-Backbone interact. energy: -0.506 local terms energy: -123.340571 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -165.481200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.481200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.481200 (E_RNA) where: Base-Base interactions energy: -48.101 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.501 local terms energy: -116.879655 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: 7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -142.711721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.711721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.711721 (E_RNA) where: Base-Base interactions energy: -39.213 where: short stacking energy: -34.185 Base-Backbone interact. energy: -1.417 local terms energy: -102.081696 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: 18.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -589.882306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.882306 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -167.248 Base-Backbone interact. energy: 0.388 local terms energy: -184.472788 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -483.505426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505426 (E_RNA) where: Base-Base interactions energy: -311.275 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.199 local terms energy: -172.156930 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -378.514469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.514469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.514469 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.481 local terms energy: -167.389463 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -331.568314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.568314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.568314 (E_RNA) where: Base-Base interactions energy: -172.136 where: short stacking energy: -102.570 Base-Backbone interact. energy: -0.697 local terms energy: -158.752469 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -265.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.969814 (E_RNA) where: Base-Base interactions energy: -122.403 where: short stacking energy: -79.569 Base-Backbone interact. energy: -1.288 local terms energy: -142.520482 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -227.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.553012 (E_RNA) where: Base-Base interactions energy: -72.887 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.345 local terms energy: -154.463678 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -173.011432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.011432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.011432 (E_RNA) where: Base-Base interactions energy: -39.739 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.511 local terms energy: -132.762015 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: 8.698 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -171.694583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.694583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.694583 (E_RNA) where: Base-Base interactions energy: -56.453 where: short stacking energy: -39.865 Base-Backbone interact. energy: -1.479 local terms energy: -116.269163 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: 3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -171.678395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.678395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.678395 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.360 local terms energy: -116.684801 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: 4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -151.119568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.119568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.119568 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -19.804 Base-Backbone interact. energy: 0.296 local terms energy: -113.651623 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: 10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -569.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261875 (E_RNA) where: Base-Base interactions energy: -375.776 where: short stacking energy: -160.107 Base-Backbone interact. energy: 0.839 local terms energy: -194.325127 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -32.801 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: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -493.465152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.465152 (E_RNA) where: Base-Base interactions energy: -306.854 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.087 local terms energy: -186.523983 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -373.763883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.763883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.763883 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -96.683 Base-Backbone interact. energy: 0.051 local terms energy: -158.172198 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -322.108105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.108105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.108105 (E_RNA) where: Base-Base interactions energy: -160.742 where: short stacking energy: -83.191 Base-Backbone interact. energy: 1.518 local terms energy: -163.035367 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -265.712979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.712979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.712979 (E_RNA) where: Base-Base interactions energy: -121.792 where: short stacking energy: -75.288 Base-Backbone interact. energy: -0.835 local terms energy: -143.086147 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -11.631 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -195.662105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.662105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.662105 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.202 local terms energy: -131.657954 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -199.229867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.229867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.229867 (E_RNA) where: Base-Base interactions energy: -69.094 where: short stacking energy: -63.859 Base-Backbone interact. energy: -1.353 local terms energy: -129.352818 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -23.792 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: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -165.989582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.989582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.989582 (E_RNA) where: Base-Base interactions energy: -36.947 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.298 local terms energy: -129.935054 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: 4.584 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -181.551653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.551653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.551653 (E_RNA) where: Base-Base interactions energy: -57.314 where: short stacking energy: -42.046 Base-Backbone interact. energy: -0.244 local terms energy: -123.993464 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: 4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -153.595161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.595161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.595161 (E_RNA) where: Base-Base interactions energy: -49.306 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.076 local terms energy: -105.715806 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: 8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -577.128327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.128327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128327 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.852 local terms energy: -192.184644 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -492.046520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.046520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.046520 (E_RNA) where: Base-Base interactions energy: -306.871 where: short stacking energy: -143.707 Base-Backbone interact. energy: 0.204 local terms energy: -186.926721 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -408.465245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.465245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.465245 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -112.964 Base-Backbone interact. energy: 1.238 local terms energy: -180.230585 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -349.380624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.380624 (E_RNA) where: Base-Base interactions energy: -178.916 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.706 local terms energy: -169.930278 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -189.404224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.404224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.404224 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -57.679 Base-Backbone interact. energy: -1.731 local terms energy: -127.721433 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -204.106660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.106660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.106660 (E_RNA) where: Base-Base interactions energy: -69.625 where: short stacking energy: -52.024 Base-Backbone interact. energy: -0.314 local terms energy: -134.167333 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -182.528944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.528944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.528944 (E_RNA) where: Base-Base interactions energy: -49.442 where: short stacking energy: -44.576 Base-Backbone interact. energy: -0.222 local terms energy: -132.864972 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: 3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -165.806428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.806428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.806428 (E_RNA) where: Base-Base interactions energy: -49.842 where: short stacking energy: -48.354 Base-Backbone interact. energy: -0.158 local terms energy: -115.805712 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: 4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -157.770414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.770414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.770414 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -36.132 Base-Backbone interact. energy: 0.504 local terms energy: -120.952374 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: 3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -148.601029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.601029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.601029 (E_RNA) where: Base-Base interactions energy: -35.426 where: short stacking energy: -34.699 Base-Backbone interact. energy: -0.834 local terms energy: -112.341397 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.852 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -566.562629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562629 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.929 local terms energy: -192.950405 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -30.917 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -468.325267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325267 (E_RNA) where: Base-Base interactions energy: -289.179 where: short stacking energy: -128.081 Base-Backbone interact. energy: -2.440 local terms energy: -177.415328 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -413.898318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.898318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.898318 (E_RNA) where: Base-Base interactions energy: -240.005 where: short stacking energy: -124.117 Base-Backbone interact. energy: -0.011 local terms energy: -173.882374 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -328.266009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.266009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.266009 (E_RNA) where: Base-Base interactions energy: -173.191 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.190 local terms energy: -155.021582 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -211.427877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.427877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.427877 (E_RNA) where: Base-Base interactions energy: -77.116 where: short stacking energy: -63.480 Base-Backbone interact. energy: -0.275 local terms energy: -135.740013 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: 3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -225.654456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.654456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.654456 (E_RNA) where: Base-Base interactions energy: -88.507 where: short stacking energy: -57.482 Base-Backbone interact. energy: 0.189 local terms energy: -137.337078 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -10.826 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -186.089637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.089637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.089637 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -43.488 Base-Backbone interact. energy: 1.212 local terms energy: -131.124407 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -177.329536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329536 (E_RNA) where: Base-Base interactions energy: -58.862 where: short stacking energy: -54.799 Base-Backbone interact. energy: -0.321 local terms energy: -119.049572 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -143.597144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.597144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.597144 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.051 local terms energy: -106.553713 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: 10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -157.671480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.671480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.671480 (E_RNA) where: Base-Base interactions energy: -26.663 where: short stacking energy: -26.663 Base-Backbone interact. energy: 0.142 local terms energy: -131.149945 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: 8.521 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -575.864400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.864400 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.546 local terms energy: -197.551112 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -466.447354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.447354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447354 (E_RNA) where: Base-Base interactions energy: -271.324 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.205 local terms energy: -195.054110 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -386.253988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.253988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.253988 (E_RNA) where: Base-Base interactions energy: -224.687 where: short stacking energy: -109.853 Base-Backbone interact. energy: -0.340 local terms energy: -161.227064 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -324.116322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.116322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.116322 (E_RNA) where: Base-Base interactions energy: -173.646 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.050 local terms energy: -150.631841 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -204.924215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.924215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.924215 (E_RNA) where: Base-Base interactions energy: -73.488 where: short stacking energy: -68.473 Base-Backbone interact. energy: -1.478 local terms energy: -129.963894 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -187.933301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.933301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.933301 (E_RNA) where: Base-Base interactions energy: -52.300 where: short stacking energy: -52.300 Base-Backbone interact. energy: -0.359 local terms energy: -135.274544 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -238.715722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.715722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.715722 (E_RNA) where: Base-Base interactions energy: -93.196 where: short stacking energy: -63.890 Base-Backbone interact. energy: 0.242 local terms energy: -145.762287 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -10.429 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -160.394252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.394252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.394252 (E_RNA) where: Base-Base interactions energy: -46.776 where: short stacking energy: -46.977 Base-Backbone interact. energy: 1.516 local terms energy: -115.133682 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: 5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -168.612574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.612574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.612574 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -47.478 Base-Backbone interact. energy: 0.712 local terms energy: -121.580570 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -155.383061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.383061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.383061 (E_RNA) where: Base-Base interactions energy: -33.704 where: short stacking energy: -22.949 Base-Backbone interact. energy: -0.309 local terms energy: -121.369884 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: 8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -576.071140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071140 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.293 local terms energy: -193.288289 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -497.850119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.850119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.850119 (E_RNA) where: Base-Base interactions energy: -302.421 where: short stacking energy: -154.802 Base-Backbone interact. energy: 0.092 local terms energy: -195.601216 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -383.395664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.395664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.395664 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.224 local terms energy: -173.713632 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -20.500 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: 460 Temperature: 1.050000 Total energy: -362.719212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.719212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.719212 (E_RNA) where: Base-Base interactions energy: -183.127 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.136 local terms energy: -181.275135 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -234.524152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.524152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.524152 (E_RNA) where: Base-Base interactions energy: -86.105 where: short stacking energy: -58.210 Base-Backbone interact. energy: -0.049 local terms energy: -148.370409 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -216.772755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.772755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.772755 (E_RNA) where: Base-Base interactions energy: -73.699 where: short stacking energy: -59.998 Base-Backbone interact. energy: 1.056 local terms energy: -145.049221 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -191.202621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.202621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.202621 (E_RNA) where: Base-Base interactions energy: -60.208 where: short stacking energy: -53.292 Base-Backbone interact. energy: 1.287 local terms energy: -132.437694 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -158.807505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.807505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.807505 (E_RNA) where: Base-Base interactions energy: -37.811 where: short stacking energy: -35.872 Base-Backbone interact. energy: 1.014 local terms energy: -122.011296 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: 8.299 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -163.190598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.190598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.190598 (E_RNA) where: Base-Base interactions energy: -52.288 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.261 local terms energy: -110.835690 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -139.851796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.851796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.851796 (E_RNA) where: Base-Base interactions energy: -28.624 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.531 local terms energy: -110.697403 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: 16.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -593.399893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399893 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -164.314 Base-Backbone interact. energy: 0.663 local terms energy: -195.485097 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -40.434 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -474.017634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.017634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.017634 (E_RNA) where: Base-Base interactions energy: -301.818 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.230 local terms energy: -172.026280 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -371.586399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.586399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.586399 (E_RNA) where: Base-Base interactions energy: -208.473 where: short stacking energy: -113.949 Base-Backbone interact. energy: -0.101 local terms energy: -163.012609 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -322.081596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.081596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.081596 (E_RNA) where: Base-Base interactions energy: -170.347 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.208 local terms energy: -153.455810 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -273.753196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.753196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.753196 (E_RNA) where: Base-Base interactions energy: -115.266 where: short stacking energy: -68.232 Base-Backbone interact. energy: -0.041 local terms energy: -158.446533 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -205.777018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.777018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.777018 (E_RNA) where: Base-Base interactions energy: -68.498 where: short stacking energy: -64.425 Base-Backbone interact. energy: 0.084 local terms energy: -137.362872 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -181.690596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.690596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.690596 (E_RNA) where: Base-Base interactions energy: -61.885 where: short stacking energy: -51.290 Base-Backbone interact. energy: -0.949 local terms energy: -119.509918 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -164.518247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.518247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.518247 (E_RNA) where: Base-Base interactions energy: -55.922 where: short stacking energy: -50.571 Base-Backbone interact. energy: 0.441 local terms energy: -110.717412 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: 7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -147.804633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.804633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.804633 (E_RNA) where: Base-Base interactions energy: -25.278 where: short stacking energy: -20.003 Base-Backbone interact. energy: 1.847 local terms energy: -124.373066 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: 12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -153.802657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.802657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.802657 (E_RNA) where: Base-Base interactions energy: -32.989 where: short stacking energy: -33.289 Base-Backbone interact. energy: -0.301 local terms energy: -120.512297 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: 6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -565.819448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819448 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.374 local terms energy: -187.479958 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -24.886 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: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -491.028210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.028210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.028210 (E_RNA) where: Base-Base interactions energy: -303.185 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.519 local terms energy: -187.323565 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -30.777 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -370.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.802995 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.919 local terms energy: -149.976305 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -341.840576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.840576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840576 (E_RNA) where: Base-Base interactions energy: -182.929 where: short stacking energy: -110.468 Base-Backbone interact. energy: 0.452 local terms energy: -159.363895 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -214.446160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.446160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.446160 (E_RNA) where: Base-Base interactions energy: -67.500 where: short stacking energy: -63.898 Base-Backbone interact. energy: 0.291 local terms energy: -147.237424 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -186.217143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.217143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.217143 (E_RNA) where: Base-Base interactions energy: -55.815 where: short stacking energy: -55.679 Base-Backbone interact. energy: -0.280 local terms energy: -132.254613 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -186.290385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.290385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.290385 (E_RNA) where: Base-Base interactions energy: -53.900 where: short stacking energy: -53.746 Base-Backbone interact. energy: -0.498 local terms energy: -131.892091 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -176.399789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.399789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.399789 (E_RNA) where: Base-Base interactions energy: -60.430 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.342 local terms energy: -115.803838 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -157.054384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.054384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.054384 (E_RNA) where: Base-Base interactions energy: -49.954 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.453 local terms energy: -106.829191 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: 5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -146.567504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.567504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.567504 (E_RNA) where: Base-Base interactions energy: -40.432 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.169 local terms energy: -105.966813 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: 2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -556.049492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049492 (E_RNA) where: Base-Base interactions energy: -356.753 where: short stacking energy: -149.574 Base-Backbone interact. energy: -1.244 local terms energy: -198.642380 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -475.694789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694789 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.521 local terms energy: -182.669163 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -400.888542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.888542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.888542 (E_RNA) where: Base-Base interactions energy: -229.494 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.275 local terms energy: -171.163670 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -332.294863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.294863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.294863 (E_RNA) where: Base-Base interactions energy: -176.392 where: short stacking energy: -96.602 Base-Backbone interact. energy: -0.269 local terms energy: -155.761607 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.716 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: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -202.244466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.244466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.244466 (E_RNA) where: Base-Base interactions energy: -58.325 where: short stacking energy: -58.325 Base-Backbone interact. energy: -0.269 local terms energy: -143.746958 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -203.294643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.294643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.294643 (E_RNA) where: Base-Base interactions energy: -67.470 where: short stacking energy: -46.527 Base-Backbone interact. energy: 3.186 local terms energy: -141.809996 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -182.118558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.118558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.118558 (E_RNA) where: Base-Base interactions energy: -53.595 where: short stacking energy: -38.299 Base-Backbone interact. energy: 0.054 local terms energy: -128.577816 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: 5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -167.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.821270 (E_RNA) where: Base-Base interactions energy: -57.542 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.799 local terms energy: -109.480406 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: 10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -159.681807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.681807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.681807 (E_RNA) where: Base-Base interactions energy: -49.832 where: short stacking energy: -33.247 Base-Backbone interact. energy: 0.710 local terms energy: -112.416544 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: 11.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -154.640532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.640532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.640532 (E_RNA) where: Base-Base interactions energy: -47.687 where: short stacking energy: -41.863 Base-Backbone interact. energy: -1.109 local terms energy: -105.844264 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: 3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -586.599102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599102 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.584 local terms energy: -195.474303 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -32.053 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: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -473.960306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.960306 (E_RNA) where: Base-Base interactions energy: -278.201 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.154 local terms energy: -196.260305 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -382.721695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.721695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.721695 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -107.444 Base-Backbone interact. energy: 0.581 local terms energy: -162.638157 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -332.520720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.520720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.520720 (E_RNA) where: Base-Base interactions energy: -160.271 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.260 local terms energy: -171.990121 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -210.110028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.110028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.110028 (E_RNA) where: Base-Base interactions energy: -76.659 where: short stacking energy: -70.213 Base-Backbone interact. energy: -0.956 local terms energy: -132.495568 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -200.569219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.569219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.569219 (E_RNA) where: Base-Base interactions energy: -58.228 where: short stacking energy: -45.699 Base-Backbone interact. energy: -0.318 local terms energy: -145.872672 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -178.888867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.888867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.888867 (E_RNA) where: Base-Base interactions energy: -46.432 where: short stacking energy: -46.432 Base-Backbone interact. energy: 4.074 local terms energy: -139.009724 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: 5.025 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -177.365561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.365561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.365561 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -41.418 Base-Backbone interact. energy: 0.742 local terms energy: -129.155770 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: 5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -162.503055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.503055 (E_RNA) where: Base-Base interactions energy: -49.299 where: short stacking energy: -33.191 Base-Backbone interact. energy: -0.381 local terms energy: -113.169202 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: 7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -141.829220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.829220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.829220 (E_RNA) where: Base-Base interactions energy: -31.771 where: short stacking energy: -29.279 Base-Backbone interact. energy: -0.851 local terms energy: -109.206703 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: 5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -573.970066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.970066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970066 (E_RNA) where: Base-Base interactions energy: -383.253 where: short stacking energy: -149.199 Base-Backbone interact. energy: 0.342 local terms energy: -191.059294 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -473.869832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.869832 (E_RNA) where: Base-Base interactions energy: -290.022 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.295 local terms energy: -183.557288 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -389.420253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.420253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.420253 (E_RNA) where: Base-Base interactions energy: -217.607 where: short stacking energy: -103.022 Base-Backbone interact. energy: -0.158 local terms energy: -172.573776 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -320.510144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.510144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.510144 (E_RNA) where: Base-Base interactions energy: -163.752 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.439 local terms energy: -158.800610 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -212.102372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.102372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.102372 (E_RNA) where: Base-Base interactions energy: -70.772 where: short stacking energy: -55.782 Base-Backbone interact. energy: 1.315 local terms energy: -142.645546 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -204.819544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.819544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.819544 (E_RNA) where: Base-Base interactions energy: -67.591 where: short stacking energy: -62.007 Base-Backbone interact. energy: -0.431 local terms energy: -136.986016 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -188.613464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.613464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.613464 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -48.570 Base-Backbone interact. energy: 0.576 local terms energy: -137.232250 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -169.279628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.279628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.279628 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -32.828 Base-Backbone interact. energy: 1.207 local terms energy: -124.746183 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: 9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -167.016847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.016847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.016847 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -45.492 Base-Backbone interact. energy: 0.691 local terms energy: -118.360419 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -152.610640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.610640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.610640 (E_RNA) where: Base-Base interactions energy: -51.277 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.422 local terms energy: -101.976717 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -10.224 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: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -563.347827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347827 (E_RNA) where: Base-Base interactions energy: -367.989 where: short stacking energy: -152.918 Base-Backbone interact. energy: -1.010 local terms energy: -195.484095 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -27.171 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: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -477.420127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.420127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420127 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -134.502 Base-Backbone interact. energy: -0.053 local terms energy: -172.618495 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -341.857306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.857306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.857306 (E_RNA) where: Base-Base interactions energy: -178.446 where: short stacking energy: -91.743 Base-Backbone interact. energy: -0.153 local terms energy: -163.258446 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -371.240775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.240775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.240775 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -84.802 Base-Backbone interact. energy: 0.211 local terms energy: -159.407247 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -217.675996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675996 (E_RNA) where: Base-Base interactions energy: -65.024 where: short stacking energy: -62.558 Base-Backbone interact. energy: -0.614 local terms energy: -152.037277 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -202.258089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.258089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.258089 (E_RNA) where: Base-Base interactions energy: -74.527 where: short stacking energy: -54.257 Base-Backbone interact. energy: -0.029 local terms energy: -127.702070 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -177.213832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.213832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.213832 (E_RNA) where: Base-Base interactions energy: -39.878 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.522 local terms energy: -136.814014 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: 4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -158.794396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.794396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.794396 (E_RNA) where: Base-Base interactions energy: -33.839 where: short stacking energy: -33.275 Base-Backbone interact. energy: 1.278 local terms energy: -126.353076 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -150.256042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.256042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.256042 (E_RNA) where: Base-Base interactions energy: -38.252 where: short stacking energy: -27.956 Base-Backbone interact. energy: 1.543 local terms energy: -113.837596 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: 13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -157.400115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.400115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.400115 (E_RNA) where: Base-Base interactions energy: -45.740 where: short stacking energy: -33.624 Base-Backbone interact. energy: -0.973 local terms energy: -110.801862 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: 7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -560.272925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272925 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.022 local terms energy: -192.629150 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -37.904 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: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -477.119695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.119695 (E_RNA) where: Base-Base interactions energy: -288.763 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.036 local terms energy: -188.887286 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -372.938601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938601 (E_RNA) where: Base-Base interactions energy: -199.411 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.635 local terms energy: -173.835710 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -357.492993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.492993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.492993 (E_RNA) where: Base-Base interactions energy: -203.440 where: short stacking energy: -92.272 Base-Backbone interact. energy: 1.783 local terms energy: -155.890836 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -213.682607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.682607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.682607 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.137 local terms energy: -143.641809 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -258.717125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.717125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.717125 (E_RNA) where: Base-Base interactions energy: -124.282 where: short stacking energy: -81.434 Base-Backbone interact. energy: -0.848 local terms energy: -133.586486 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -191.197116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.197116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.197116 (E_RNA) where: Base-Base interactions energy: -67.893 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.513 local terms energy: -122.790335 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -3.157 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -164.852655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.852655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.852655 (E_RNA) where: Base-Base interactions energy: -37.456 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.298 local terms energy: -127.098319 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -166.033343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.033343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.033343 (E_RNA) where: Base-Base interactions energy: -44.150 where: short stacking energy: -37.824 Base-Backbone interact. energy: -0.380 local terms energy: -121.502830 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -158.276775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.276775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.276775 (E_RNA) where: Base-Base interactions energy: -40.864 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.316 local terms energy: -117.862020 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -546.701010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.701010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701010 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -151.038 Base-Backbone interact. energy: 0.156 local terms energy: -198.493324 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -42.413 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -484.808699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.808699 (E_RNA) where: Base-Base interactions energy: -310.478 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.885 local terms energy: -173.445935 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -35.572 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -402.752485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.752485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.752485 (E_RNA) where: Base-Base interactions energy: -230.203 where: short stacking energy: -119.261 Base-Backbone interact. energy: 1.198 local terms energy: -174.488491 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -367.822378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.822378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.822378 (E_RNA) where: Base-Base interactions energy: -200.347 where: short stacking energy: -87.567 Base-Backbone interact. energy: -0.094 local terms energy: -167.381961 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -13.971 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -259.601256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.601256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.601256 (E_RNA) where: Base-Base interactions energy: -107.449 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.813 local terms energy: -151.647342 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -231.188655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.188655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.188655 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -65.449 Base-Backbone interact. energy: 0.099 local terms energy: -133.621438 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -198.361650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.361650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.361650 (E_RNA) where: Base-Base interactions energy: -62.708 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.082 local terms energy: -135.571475 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -171.907959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.907959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.907959 (E_RNA) where: Base-Base interactions energy: -45.906 where: short stacking energy: -40.904 Base-Backbone interact. energy: -0.204 local terms energy: -130.074044 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -171.531730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.531730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.531730 (E_RNA) where: Base-Base interactions energy: -57.111 where: short stacking energy: -48.493 Base-Backbone interact. energy: -0.389 local terms energy: -114.969043 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: 5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -162.711605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.711605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.711605 (E_RNA) where: Base-Base interactions energy: -40.700 where: short stacking energy: -40.595 Base-Backbone interact. energy: -1.049 local terms energy: -122.450074 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -557.272490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.272490 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.445 local terms energy: -207.144343 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -31.253 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: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -471.065960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.065960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.065960 (E_RNA) where: Base-Base interactions energy: -280.411 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.181 local terms energy: -190.637658 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -383.172168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172168 (E_RNA) where: Base-Base interactions energy: -224.386 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.063 local terms energy: -159.496077 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -373.001074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.001074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.001074 (E_RNA) where: Base-Base interactions energy: -216.204 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.601 local terms energy: -159.214074 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -281.553028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.553028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.553028 (E_RNA) where: Base-Base interactions energy: -123.023 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.502 local terms energy: -158.027667 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -215.714165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714165 (E_RNA) where: Base-Base interactions energy: -83.123 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.316 local terms energy: -132.274803 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -219.425579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.425579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.425579 (E_RNA) where: Base-Base interactions energy: -102.558 where: short stacking energy: -51.074 Base-Backbone interact. energy: -1.052 local terms energy: -116.265126 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: 8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -178.437451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.437451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.437451 (E_RNA) where: Base-Base interactions energy: -56.082 where: short stacking energy: -44.037 Base-Backbone interact. energy: 0.156 local terms energy: -122.510707 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: 5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -156.875069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.875069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.875069 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.280 local terms energy: -121.509715 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: 8.173 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -143.075413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.075413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.075413 (E_RNA) where: Base-Base interactions energy: -34.533 where: short stacking energy: -21.076 Base-Backbone interact. energy: -0.617 local terms energy: -107.925665 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: 11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -535.757279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.757279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.757279 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.755 local terms energy: -186.362569 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -25.814 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: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -478.601456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.601456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.601456 (E_RNA) where: Base-Base interactions energy: -290.302 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.591 local terms energy: -188.813427 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -31.595 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -407.677828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.677828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.677828 (E_RNA) where: Base-Base interactions energy: -218.804 where: short stacking energy: -98.360 Base-Backbone interact. energy: 0.856 local terms energy: -190.744852 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -352.935763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.935763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.935763 (E_RNA) where: Base-Base interactions energy: -202.378 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.166 local terms energy: -150.391948 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -259.063334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.063334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.063334 (E_RNA) where: Base-Base interactions energy: -100.154 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.689 local terms energy: -158.220469 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -187.249136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.249136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.249136 (E_RNA) where: Base-Base interactions energy: -47.451 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.548 local terms energy: -140.282183 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -220.673865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.673865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.673865 (E_RNA) where: Base-Base interactions energy: -91.180 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.278 local terms energy: -129.679021 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -162.026825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.026825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.026825 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.549 local terms energy: -119.674098 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: 12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -168.736768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.736768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.736768 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.025 local terms energy: -122.933593 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: 9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -154.853986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.853986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.853986 (E_RNA) where: Base-Base interactions energy: -42.668 where: short stacking energy: -25.338 Base-Backbone interact. energy: 0.962 local terms energy: -113.425429 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: 9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -519.212907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.212907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.212907 (E_RNA) where: Base-Base interactions energy: -343.123 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.769 local terms energy: -175.732195 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -463.440356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.440356 (E_RNA) where: Base-Base interactions energy: -287.199 where: short stacking energy: -128.025 Base-Backbone interact. energy: -0.300 local terms energy: -178.574251 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -407.807907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.807907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.807907 (E_RNA) where: Base-Base interactions energy: -238.710 where: short stacking energy: -111.644 Base-Backbone interact. energy: 0.208 local terms energy: -169.567895 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -346.367837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367837 (E_RNA) where: Base-Base interactions energy: -204.349 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.455 local terms energy: -141.981835 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -259.753255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.753255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.753255 (E_RNA) where: Base-Base interactions energy: -113.020 where: short stacking energy: -69.028 Base-Backbone interact. energy: 0.147 local terms energy: -146.932420 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -193.217116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.217116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.217116 (E_RNA) where: Base-Base interactions energy: -57.571 where: short stacking energy: -54.932 Base-Backbone interact. energy: 2.095 local terms energy: -137.741475 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -230.971325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.971325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.971325 (E_RNA) where: Base-Base interactions energy: -99.911 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.110 local terms energy: -130.950030 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -181.002475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.002475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.002475 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -45.372 Base-Backbone interact. energy: -1.602 local terms energy: -132.445908 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -179.928694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.928694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.928694 (E_RNA) where: Base-Base interactions energy: -63.965 where: short stacking energy: -50.279 Base-Backbone interact. energy: -0.430 local terms energy: -115.534512 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: 2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -154.539286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.539286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.539286 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -33.116 Base-Backbone interact. energy: 2.493 local terms energy: -120.708420 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: 0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -520.323113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.323113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.323113 (E_RNA) where: Base-Base interactions energy: -340.078 where: short stacking energy: -148.803 Base-Backbone interact. energy: 0.040 local terms energy: -180.284949 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -452.928024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.928024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.928024 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -127.479 Base-Backbone interact. energy: 0.741 local terms energy: -186.998295 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -26.053 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: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -386.674638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.674638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.674638 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.259 local terms energy: -161.432206 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -367.421024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.421024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421024 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -96.553 Base-Backbone interact. energy: -0.470 local terms energy: -158.801516 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -269.269684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.269684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.269684 (E_RNA) where: Base-Base interactions energy: -123.856 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.364 local terms energy: -145.478914 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -218.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.084936 (E_RNA) where: Base-Base interactions energy: -81.804 where: short stacking energy: -67.209 Base-Backbone interact. energy: 3.066 local terms energy: -139.346851 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -6.083 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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -231.461274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.461274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.461274 (E_RNA) where: Base-Base interactions energy: -109.206 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.349 local terms energy: -121.906518 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: 3.429 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -193.244893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.244893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.244893 (E_RNA) where: Base-Base interactions energy: -60.546 where: short stacking energy: -54.028 Base-Backbone interact. energy: -0.570 local terms energy: -132.128905 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -154.750543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.750543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.750543 (E_RNA) where: Base-Base interactions energy: -46.502 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.295 local terms energy: -109.675226 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: 5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -153.346199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.346199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.346199 (E_RNA) where: Base-Base interactions energy: -39.907 where: short stacking energy: -33.827 Base-Backbone interact. energy: 1.221 local terms energy: -114.659453 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: 8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -533.222478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.222478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222478 (E_RNA) where: Base-Base interactions energy: -337.768 where: short stacking energy: -153.437 Base-Backbone interact. energy: -1.060 local terms energy: -194.394561 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -30.498 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -463.708134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.708134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708134 (E_RNA) where: Base-Base interactions energy: -266.154 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.290 local terms energy: -199.670571 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -375.461460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.461460 (E_RNA) where: Base-Base interactions energy: -206.544 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.177 local terms energy: -168.956174 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -352.470413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.470413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.470413 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -92.529 Base-Backbone interact. energy: 1.457 local terms energy: -156.839310 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -272.233359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.233359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.233359 (E_RNA) where: Base-Base interactions energy: -132.113 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.567 local terms energy: -140.672038 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -238.446190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.446190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.446190 (E_RNA) where: Base-Base interactions energy: -101.404 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.274 local terms energy: -137.722898 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -200.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.766962 (E_RNA) where: Base-Base interactions energy: -62.667 where: short stacking energy: -56.908 Base-Backbone interact. energy: 1.535 local terms energy: -139.635278 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -184.441543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.441543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.441543 (E_RNA) where: Base-Base interactions energy: -55.191 where: short stacking energy: -51.719 Base-Backbone interact. energy: -1.118 local terms energy: -128.132954 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -161.912522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.912522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.912522 (E_RNA) where: Base-Base interactions energy: -45.020 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.880 local terms energy: -116.134837 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: 7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -154.928496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.928496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.928496 (E_RNA) where: Base-Base interactions energy: -42.227 where: short stacking energy: -39.046 Base-Backbone interact. energy: 0.008 local terms energy: -113.005874 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -539.551943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.551943 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -148.452 Base-Backbone interact. energy: 1.544 local terms energy: -194.424265 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -29.629 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: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -465.305887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.305887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.305887 (E_RNA) where: Base-Base interactions energy: -290.196 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.551 local terms energy: -174.605582 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -388.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.890751 (E_RNA) where: Base-Base interactions energy: -231.796 where: short stacking energy: -109.603 Base-Backbone interact. energy: 0.208 local terms energy: -157.301819 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -341.086244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.086244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.086244 (E_RNA) where: Base-Base interactions energy: -178.329 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.266 local terms energy: -164.642501 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -251.861864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.861864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.861864 (E_RNA) where: Base-Base interactions energy: -97.739 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.632 local terms energy: -153.491129 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -221.037551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.037551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.037551 (E_RNA) where: Base-Base interactions energy: -86.481 where: short stacking energy: -58.933 Base-Backbone interact. energy: 1.272 local terms energy: -135.828162 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -1.408 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -183.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.908242 (E_RNA) where: Base-Base interactions energy: -55.313 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.091 local terms energy: -128.542630 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -20.525 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: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -162.132800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.132800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.132800 (E_RNA) where: Base-Base interactions energy: -44.864 where: short stacking energy: -39.558 Base-Backbone interact. energy: -0.071 local terms energy: -117.198004 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: 4.681 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: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -174.986082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.986082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.986082 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -46.117 Base-Backbone interact. energy: 1.928 local terms energy: -130.797613 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: 4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -156.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.326801 (E_RNA) where: Base-Base interactions energy: -55.211 where: short stacking energy: -49.793 Base-Backbone interact. energy: 0.061 local terms energy: -101.177651 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -541.947997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947997 (E_RNA) where: Base-Base interactions energy: -344.830 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.414 local terms energy: -197.153248 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -478.894427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.894427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.894427 (E_RNA) where: Base-Base interactions energy: -283.653 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.412 local terms energy: -194.828817 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -35.253 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -384.899358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.899358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.899358 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.046 local terms energy: -159.030200 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -329.390347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.390347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.390347 (E_RNA) where: Base-Base interactions energy: -174.339 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.752 local terms energy: -154.299451 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -250.179330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.179330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.179330 (E_RNA) where: Base-Base interactions energy: -95.817 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.824 local terms energy: -153.802865 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -200.997673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.997673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.997673 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -57.534 Base-Backbone interact. energy: -1.402 local terms energy: -137.366267 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -186.831657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.831657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.831657 (E_RNA) where: Base-Base interactions energy: -65.711 where: short stacking energy: -45.381 Base-Backbone interact. energy: -0.515 local terms energy: -121.277200 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: 13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -175.802397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.802397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.802397 (E_RNA) where: Base-Base interactions energy: -59.931 where: short stacking energy: -52.784 Base-Backbone interact. energy: 4.421 local terms energy: -121.642225 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: 7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -159.898390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.898390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.898390 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.577 local terms energy: -114.031784 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: 10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -151.694929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.694929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.694929 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -33.634 Base-Backbone interact. energy: -2.408 local terms energy: -105.467895 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -553.969863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969863 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.335 local terms energy: -196.947545 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -41.698 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -464.131479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.131479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.131479 (E_RNA) where: Base-Base interactions energy: -275.916 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.749 local terms energy: -187.466182 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -411.164295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.164295 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -125.117 Base-Backbone interact. energy: 0.685 local terms energy: -175.265520 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -338.407821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.407821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.407821 (E_RNA) where: Base-Base interactions energy: -189.640 where: short stacking energy: -99.782 Base-Backbone interact. energy: -1.339 local terms energy: -147.616783 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -273.217296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.217296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.217296 (E_RNA) where: Base-Base interactions energy: -123.439 where: short stacking energy: -82.864 Base-Backbone interact. energy: 0.642 local terms energy: -151.005017 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -192.294506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.294506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.294506 (E_RNA) where: Base-Base interactions energy: -49.584 where: short stacking energy: -46.068 Base-Backbone interact. energy: -0.119 local terms energy: -142.591889 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -2.930 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -173.389804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.389804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.389804 (E_RNA) where: Base-Base interactions energy: -50.029 where: short stacking energy: -44.737 Base-Backbone interact. energy: -0.327 local terms energy: -123.034207 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -175.339888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.339888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.339888 (E_RNA) where: Base-Base interactions energy: -48.356 where: short stacking energy: -48.356 Base-Backbone interact. energy: 4.149 local terms energy: -131.133250 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: 4.267 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -155.656075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.656075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.656075 (E_RNA) where: Base-Base interactions energy: -39.074 where: short stacking energy: -35.495 Base-Backbone interact. energy: 0.921 local terms energy: -117.503094 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: 7.463 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -151.405734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.405734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.405734 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -37.504 Base-Backbone interact. energy: -0.650 local terms energy: -110.771889 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: 13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -523.620005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620005 (E_RNA) where: Base-Base interactions energy: -344.951 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.081 local terms energy: -178.588477 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -476.861052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.861052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.861052 (E_RNA) where: Base-Base interactions energy: -282.648 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.221 local terms energy: -194.812426 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -382.696697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.696697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.696697 (E_RNA) where: Base-Base interactions energy: -222.262 where: short stacking energy: -115.899 Base-Backbone interact. energy: -0.992 local terms energy: -161.355309 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -351.539736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.539736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.539736 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -118.083 Base-Backbone interact. energy: 0.515 local terms energy: -160.731614 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -255.044043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.044043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.044043 (E_RNA) where: Base-Base interactions energy: -111.495 where: short stacking energy: -72.671 Base-Backbone interact. energy: 0.562 local terms energy: -144.110824 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -181.083486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.083486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.083486 (E_RNA) where: Base-Base interactions energy: -53.803 where: short stacking energy: -44.390 Base-Backbone interact. energy: -0.482 local terms energy: -127.623210 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: 7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -179.038093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.038093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.038093 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -39.583 Base-Backbone interact. energy: -0.928 local terms energy: -138.527006 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.195 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -180.452089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.452089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.452089 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -49.473 Base-Backbone interact. energy: -0.257 local terms energy: -125.713820 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -162.123600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.123600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.123600 (E_RNA) where: Base-Base interactions energy: -39.668 where: short stacking energy: -25.443 Base-Backbone interact. energy: -1.160 local terms energy: -122.054569 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: 14.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -147.971164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.971164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.971164 (E_RNA) where: Base-Base interactions energy: -28.293 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.364 local terms energy: -119.314465 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: 8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -527.455100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.455100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.455100 (E_RNA) where: Base-Base interactions energy: -344.513 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.713 local terms energy: -182.409338 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -24.846 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: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -475.578308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.578308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.578308 (E_RNA) where: Base-Base interactions energy: -296.168 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.268 local terms energy: -181.146990 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -25.092 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -401.119947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.119947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.119947 (E_RNA) where: Base-Base interactions energy: -225.710 where: short stacking energy: -111.896 Base-Backbone interact. energy: -0.198 local terms energy: -176.073083 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -320.744193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.744193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.744193 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -85.953 Base-Backbone interact. energy: -1.134 local terms energy: -146.581064 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -263.635454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.635454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.635454 (E_RNA) where: Base-Base interactions energy: -136.458 where: short stacking energy: -68.295 Base-Backbone interact. energy: -0.740 local terms energy: -130.416387 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -15.273 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: 3.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -184.015833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.015833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.015833 (E_RNA) where: Base-Base interactions energy: -43.384 where: short stacking energy: -31.721 Base-Backbone interact. energy: -0.324 local terms energy: -140.308335 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -188.478181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478181 (E_RNA) where: Base-Base interactions energy: -66.074 where: short stacking energy: -53.202 Base-Backbone interact. energy: -1.046 local terms energy: -122.337545 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -184.010292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.010292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.010292 (E_RNA) where: Base-Base interactions energy: -53.197 where: short stacking energy: -51.866 Base-Backbone interact. energy: 0.872 local terms energy: -131.748656 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -167.686399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.686399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.686399 (E_RNA) where: Base-Base interactions energy: -49.497 where: short stacking energy: -44.293 Base-Backbone interact. energy: -0.313 local terms energy: -117.876166 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -143.878773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.878773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.878773 (E_RNA) where: Base-Base interactions energy: -30.171 where: short stacking energy: -24.162 Base-Backbone interact. energy: 1.076 local terms energy: -121.951297 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: 9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -541.309116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.309116 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.412 local terms energy: -184.977803 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -472.961356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.961356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.961356 (E_RNA) where: Base-Base interactions energy: -283.093 where: short stacking energy: -121.121 Base-Backbone interact. energy: 1.119 local terms energy: -191.000613 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -381.862950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.862950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.862950 (E_RNA) where: Base-Base interactions energy: -227.805 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.805 local terms energy: -153.252407 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -338.969638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.969638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.969638 (E_RNA) where: Base-Base interactions energy: -194.255 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.573 local terms energy: -144.141120 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -303.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.415289 (E_RNA) where: Base-Base interactions energy: -154.210 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.188 local terms energy: -149.016926 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -188.494612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.494612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.494612 (E_RNA) where: Base-Base interactions energy: -37.661 where: short stacking energy: -32.608 Base-Backbone interact. energy: 1.430 local terms energy: -152.263585 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -178.716306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.716306 (E_RNA) where: Base-Base interactions energy: -48.340 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.161 local terms energy: -131.376645 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -181.247310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.247310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.247310 (E_RNA) where: Base-Base interactions energy: -55.187 where: short stacking energy: -55.187 Base-Backbone interact. energy: 0.678 local terms energy: -126.738352 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: 4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -165.013827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.013827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.013827 (E_RNA) where: Base-Base interactions energy: -66.892 where: short stacking energy: -46.624 Base-Backbone interact. energy: -0.757 local terms energy: -97.364672 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -142.757615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.757615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.757615 (E_RNA) where: Base-Base interactions energy: -27.402 where: short stacking energy: -25.233 Base-Backbone interact. energy: -0.190 local terms energy: -115.710320 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -563.014487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014487 (E_RNA) where: Base-Base interactions energy: -366.962 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.595 local terms energy: -195.457208 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -41.510 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -475.735762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.735762 (E_RNA) where: Base-Base interactions energy: -295.901 where: short stacking energy: -131.669 Base-Backbone interact. energy: 0.210 local terms energy: -180.965371 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -380.154747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154747 (E_RNA) where: Base-Base interactions energy: -212.746 where: short stacking energy: -109.317 Base-Backbone interact. energy: -0.154 local terms energy: -167.255098 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -370.953527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.953527 (E_RNA) where: Base-Base interactions energy: -202.288 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.552 local terms energy: -169.057103 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -286.053056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.053056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.053056 (E_RNA) where: Base-Base interactions energy: -137.737 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.411 local terms energy: -148.028006 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -191.162874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.162874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.162874 (E_RNA) where: Base-Base interactions energy: -60.024 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.646 local terms energy: -132.156028 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: 10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -192.977247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.977247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.977247 (E_RNA) where: Base-Base interactions energy: -73.632 where: short stacking energy: -72.070 Base-Backbone interact. energy: 1.706 local terms energy: -121.050888 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -168.837785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.837785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.837785 (E_RNA) where: Base-Base interactions energy: -51.658 where: short stacking energy: -44.689 Base-Backbone interact. energy: 0.023 local terms energy: -117.324241 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -162.146388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.146388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.146388 (E_RNA) where: Base-Base interactions energy: -47.961 where: short stacking energy: -35.743 Base-Backbone interact. energy: 0.379 local terms energy: -117.166774 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: 8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -146.843806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.843806 (E_RNA) where: Base-Base interactions energy: -27.544 where: short stacking energy: -27.544 Base-Backbone interact. energy: -0.579 local terms energy: -118.721291 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: 11.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -572.258436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258436 (E_RNA) where: Base-Base interactions energy: -362.740 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.346 local terms energy: -209.172008 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -479.348225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.348225 (E_RNA) where: Base-Base interactions energy: -299.950 where: short stacking energy: -130.854 Base-Backbone interact. energy: -1.138 local terms energy: -179.167440 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -377.788087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.788087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.788087 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.111 local terms energy: -159.018766 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -294.917408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.917408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.917408 (E_RNA) where: Base-Base interactions energy: -138.298 where: short stacking energy: -73.344 Base-Backbone interact. energy: -0.811 local terms energy: -155.808364 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -334.132958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.132958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.132958 (E_RNA) where: Base-Base interactions energy: -194.246 where: short stacking energy: -97.720 Base-Backbone interact. energy: 0.067 local terms energy: -139.953691 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -206.392388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.392388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.392388 (E_RNA) where: Base-Base interactions energy: -63.702 where: short stacking energy: -56.492 Base-Backbone interact. energy: -0.360 local terms energy: -143.447182 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -192.358155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.358155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.358155 (E_RNA) where: Base-Base interactions energy: -58.174 where: short stacking energy: -46.429 Base-Backbone interact. energy: -0.577 local terms energy: -133.607265 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -159.598234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.598234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.598234 (E_RNA) where: Base-Base interactions energy: -28.562 where: short stacking energy: -29.062 Base-Backbone interact. energy: -0.143 local terms energy: -131.179559 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: 3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -165.752008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.752008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.752008 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -38.410 Base-Backbone interact. energy: 2.116 local terms energy: -129.091107 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -166.666916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.666916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.666916 (E_RNA) where: Base-Base interactions energy: -54.940 where: short stacking energy: -53.643 Base-Backbone interact. energy: -0.109 local terms energy: -114.565161 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -22.120 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: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -572.902615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902615 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.814 local terms energy: -206.380025 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.828 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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -485.101185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.101185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101185 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.252 local terms energy: -187.104145 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -399.963010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.963010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.963010 (E_RNA) where: Base-Base interactions energy: -229.493 where: short stacking energy: -106.700 Base-Backbone interact. energy: -1.378 local terms energy: -169.092000 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -22.731 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -276.927452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.927452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.927452 (E_RNA) where: Base-Base interactions energy: -114.673 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.456 local terms energy: -161.798272 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -28.234 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: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -327.271904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.271904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271904 (E_RNA) where: Base-Base interactions energy: -174.046 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.689 local terms energy: -152.643603 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -214.002047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.002047 (E_RNA) where: Base-Base interactions energy: -78.109 where: short stacking energy: -66.710 Base-Backbone interact. energy: 0.377 local terms energy: -136.269646 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -179.345723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.345723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.345723 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -53.191 Base-Backbone interact. energy: 0.350 local terms energy: -126.093720 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: 1.953 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: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -171.557535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.557535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.557535 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -42.899 Base-Backbone interact. energy: 0.901 local terms energy: -129.559560 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -163.678147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.678147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.678147 (E_RNA) where: Base-Base interactions energy: -48.548 where: short stacking energy: -42.881 Base-Backbone interact. energy: -0.474 local terms energy: -115.558853 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -152.341228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.341228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.341228 (E_RNA) where: Base-Base interactions energy: -55.063 where: short stacking energy: -48.093 Base-Backbone interact. energy: 0.108 local terms energy: -97.495554 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: 8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -573.947056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947056 (E_RNA) where: Base-Base interactions energy: -374.305 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.454 local terms energy: -199.188503 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -466.773078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.773078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.773078 (E_RNA) where: Base-Base interactions energy: -274.047 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.807 local terms energy: -191.919818 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -26.707 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -377.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.200586 (E_RNA) where: Base-Base interactions energy: -206.356 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.854 local terms energy: -169.990029 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -19.838 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -336.740111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.740111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.740111 (E_RNA) where: Base-Base interactions energy: -195.555 where: short stacking energy: -93.088 Base-Backbone interact. energy: 0.724 local terms energy: -141.909323 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -7.017 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -269.667619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.667619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.667619 (E_RNA) where: Base-Base interactions energy: -116.871 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.722 local terms energy: -152.074479 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -216.446001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.446001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.446001 (E_RNA) where: Base-Base interactions energy: -69.819 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.171 local terms energy: -146.456200 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -185.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.646022 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -59.001 Base-Backbone interact. energy: 0.998 local terms energy: -123.726100 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -178.381007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.381007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.381007 (E_RNA) where: Base-Base interactions energy: -59.681 where: short stacking energy: -54.306 Base-Backbone interact. energy: -0.001 local terms energy: -118.698266 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -159.797527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.797527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.797527 (E_RNA) where: Base-Base interactions energy: -42.200 where: short stacking energy: -41.887 Base-Backbone interact. energy: 0.279 local terms energy: -117.970800 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: 2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -145.598187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.598187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.598187 (E_RNA) where: Base-Base interactions energy: -40.784 where: short stacking energy: -31.123 Base-Backbone interact. energy: -1.398 local terms energy: -103.606465 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: 11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -581.702388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.702388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702388 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.772 local terms energy: -201.932998 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -25.936 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -502.927251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927251 (E_RNA) where: Base-Base interactions energy: -309.251 where: short stacking energy: -147.005 Base-Backbone interact. energy: 0.132 local terms energy: -193.933719 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -409.855553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.855553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.855553 (E_RNA) where: Base-Base interactions energy: -242.282 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.137 local terms energy: -167.593124 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -343.862561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.862561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.862561 (E_RNA) where: Base-Base interactions energy: -188.449 where: short stacking energy: -106.776 Base-Backbone interact. energy: -0.370 local terms energy: -155.042603 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -287.717141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.717141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.717141 (E_RNA) where: Base-Base interactions energy: -133.048 where: short stacking energy: -88.242 Base-Backbone interact. energy: 0.124 local terms energy: -154.792939 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -213.384804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.384804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.384804 (E_RNA) where: Base-Base interactions energy: -60.339 where: short stacking energy: -59.217 Base-Backbone interact. energy: -1.207 local terms energy: -151.838883 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -185.236323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.236323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.236323 (E_RNA) where: Base-Base interactions energy: -54.094 where: short stacking energy: -42.533 Base-Backbone interact. energy: -0.186 local terms energy: -130.955376 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -170.748154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.748154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.748154 (E_RNA) where: Base-Base interactions energy: -47.099 where: short stacking energy: -37.007 Base-Backbone interact. energy: 0.713 local terms energy: -124.361759 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: 10.996 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: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -166.137509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.137509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.137509 (E_RNA) where: Base-Base interactions energy: -44.658 where: short stacking energy: -43.685 Base-Backbone interact. energy: -0.314 local terms energy: -124.649586 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -138.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.785738 (E_RNA) where: Base-Base interactions energy: -39.685 where: short stacking energy: -33.524 Base-Backbone interact. energy: -0.534 local terms energy: -98.630338 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: 6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -574.009123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009123 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -183.642 Base-Backbone interact. energy: -0.641 local terms energy: -184.140675 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -495.142372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.142372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.142372 (E_RNA) where: Base-Base interactions energy: -312.215 where: short stacking energy: -137.128 Base-Backbone interact. energy: -1.082 local terms energy: -183.254418 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -415.397655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.397655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.397655 (E_RNA) where: Base-Base interactions energy: -234.919 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.790 local terms energy: -179.688841 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -351.068839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.068839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.068839 (E_RNA) where: Base-Base interactions energy: -181.458 where: short stacking energy: -104.170 Base-Backbone interact. energy: -0.044 local terms energy: -169.566742 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -257.735038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.735038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.735038 (E_RNA) where: Base-Base interactions energy: -109.683 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.891 local terms energy: -147.160701 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -213.301343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.301343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.301343 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -67.310 Base-Backbone interact. energy: 0.356 local terms energy: -136.971709 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -188.388862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.388862 (E_RNA) where: Base-Base interactions energy: -56.720 where: short stacking energy: -53.910 Base-Backbone interact. energy: 0.633 local terms energy: -133.258339 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -169.441690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.441690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.441690 (E_RNA) where: Base-Base interactions energy: -60.265 where: short stacking energy: -55.802 Base-Backbone interact. energy: -1.041 local terms energy: -108.135241 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: 6.250 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -168.049505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.049505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.049505 (E_RNA) where: Base-Base interactions energy: -38.759 where: short stacking energy: -31.576 Base-Backbone interact. energy: 1.800 local terms energy: -131.090179 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: 9.476 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -153.426714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.426714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.426714 (E_RNA) where: Base-Base interactions energy: -29.315 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.293 local terms energy: -125.203277 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: 10.527 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: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -522.305202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305202 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.453 local terms energy: -192.146015 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -29.371 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: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -525.952259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.952259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.952259 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -133.133 Base-Backbone interact. energy: 0.105 local terms energy: -171.090345 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -430.921934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.921934 (E_RNA) where: Base-Base interactions energy: -260.823 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.493 local terms energy: -169.767911 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -341.577471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.577471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.577471 (E_RNA) where: Base-Base interactions energy: -181.647 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.378 local terms energy: -160.694000 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -258.522010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.522010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.522010 (E_RNA) where: Base-Base interactions energy: -110.099 where: short stacking energy: -58.677 Base-Backbone interact. energy: -0.229 local terms energy: -148.193639 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -207.543335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.543335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.543335 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -47.302 Base-Backbone interact. energy: -0.736 local terms energy: -135.077710 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -183.840031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.840031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.840031 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -43.259 Base-Backbone interact. energy: 2.870 local terms energy: -128.910551 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -168.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.277516 (E_RNA) where: Base-Base interactions energy: -55.330 where: short stacking energy: -54.136 Base-Backbone interact. energy: -0.741 local terms energy: -112.481173 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -156.672461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.672461 (E_RNA) where: Base-Base interactions energy: -43.749 where: short stacking energy: -35.834 Base-Backbone interact. energy: -0.139 local terms energy: -113.063059 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: 3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -154.785576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.785576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.785576 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.382 local terms energy: -111.066726 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: 3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -522.296998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296998 (E_RNA) where: Base-Base interactions energy: -324.774 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.122 local terms energy: -197.401844 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -544.247096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.247096 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -150.799 Base-Backbone interact. energy: 0.116 local terms energy: -174.636678 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -415.873466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.873466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.873466 (E_RNA) where: Base-Base interactions energy: -228.118 where: short stacking energy: -110.844 Base-Backbone interact. energy: 0.057 local terms energy: -188.475010 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -328.642921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.642921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642921 (E_RNA) where: Base-Base interactions energy: -166.250 where: short stacking energy: -101.290 Base-Backbone interact. energy: 0.330 local terms energy: -164.466128 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -265.690798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.690798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690798 (E_RNA) where: Base-Base interactions energy: -118.433 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.370 local terms energy: -146.888023 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -7.785 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -206.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.884260 (E_RNA) where: Base-Base interactions energy: -60.643 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.532 local terms energy: -146.703737 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -180.293066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.293066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.293066 (E_RNA) where: Base-Base interactions energy: -40.597 where: short stacking energy: -40.597 Base-Backbone interact. energy: -0.066 local terms energy: -139.873300 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -176.598290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.598290 (E_RNA) where: Base-Base interactions energy: -46.196 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.986 local terms energy: -129.473331 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -159.629081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.629081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.629081 (E_RNA) where: Base-Base interactions energy: -42.326 where: short stacking energy: -38.450 Base-Backbone interact. energy: -0.358 local terms energy: -116.945260 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -145.919020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.919020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.919020 (E_RNA) where: Base-Base interactions energy: -32.615 where: short stacking energy: -32.615 Base-Backbone interact. energy: -0.144 local terms energy: -121.393758 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: 6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -570.357779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357779 (E_RNA) where: Base-Base interactions energy: -372.141 where: short stacking energy: -154.372 Base-Backbone interact. energy: 1.210 local terms energy: -199.427423 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -503.502933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.502933 (E_RNA) where: Base-Base interactions energy: -315.799 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.277 local terms energy: -187.844345 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -422.282095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.282095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.282095 (E_RNA) where: Base-Base interactions energy: -243.152 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.308 local terms energy: -178.821701 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -316.178644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.178644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.178644 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -80.781 Base-Backbone interact. energy: -0.132 local terms energy: -155.592331 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -15.599 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -256.308987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.308987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.308987 (E_RNA) where: Base-Base interactions energy: -114.914 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.251 local terms energy: -141.143580 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -26.261 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -192.809576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.809576 (E_RNA) where: Base-Base interactions energy: -59.916 where: short stacking energy: -55.772 Base-Backbone interact. energy: 0.338 local terms energy: -135.031419 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -197.445522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.445522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.445522 (E_RNA) where: Base-Base interactions energy: -62.076 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.290 local terms energy: -135.592892 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -187.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181741 (E_RNA) where: Base-Base interactions energy: -52.632 where: short stacking energy: -52.632 Base-Backbone interact. energy: 1.537 local terms energy: -136.087335 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -25.827 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -155.737358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.737358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.737358 (E_RNA) where: Base-Base interactions energy: -51.228 where: short stacking energy: -44.120 Base-Backbone interact. energy: -0.496 local terms energy: -104.123077 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -4.212 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -148.724724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.724724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.724724 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -41.575 Base-Backbone interact. energy: -0.686 local terms energy: -104.180548 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -567.648737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648737 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.282 local terms energy: -190.216168 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -497.227282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227282 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.493 local terms energy: -183.036592 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -402.389274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.389274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.389274 (E_RNA) where: Base-Base interactions energy: -237.892 where: short stacking energy: -123.025 Base-Backbone interact. energy: -0.358 local terms energy: -164.138882 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -26.861 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -325.725847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.725847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.725847 (E_RNA) where: Base-Base interactions energy: -158.205 where: short stacking energy: -81.062 Base-Backbone interact. energy: -0.803 local terms energy: -166.718327 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -246.717439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.717439 (E_RNA) where: Base-Base interactions energy: -100.355 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.379 local terms energy: -145.982738 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -192.101946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.101946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.101946 (E_RNA) where: Base-Base interactions energy: -61.500 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.338 local terms energy: -130.264110 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -172.862652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.862652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.862652 (E_RNA) where: Base-Base interactions energy: -47.771 where: short stacking energy: -42.074 Base-Backbone interact. energy: -0.424 local terms energy: -124.667311 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: 9.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -162.333407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.333407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.333407 (E_RNA) where: Base-Base interactions energy: -37.220 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.501 local terms energy: -125.105693 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: 9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -152.119618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.119618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.119618 (E_RNA) where: Base-Base interactions energy: -34.194 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.088 local terms energy: -117.837506 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: 4.366 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: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -139.522316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.522316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.522316 (E_RNA) where: Base-Base interactions energy: -28.367 where: short stacking energy: -28.367 Base-Backbone interact. energy: -0.903 local terms energy: -110.252784 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: 10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -567.752214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.752214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752214 (E_RNA) where: Base-Base interactions energy: -373.769 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.508 local terms energy: -193.475251 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -39.906 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: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -505.563447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.563447 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.179 local terms energy: -187.652769 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -410.241331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.241331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.241331 (E_RNA) where: Base-Base interactions energy: -235.055 where: short stacking energy: -123.217 Base-Backbone interact. energy: 1.091 local terms energy: -176.277722 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -328.221424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.221424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.221424 (E_RNA) where: Base-Base interactions energy: -171.743 where: short stacking energy: -106.584 Base-Backbone interact. energy: -0.200 local terms energy: -156.278382 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -252.009096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.009096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.009096 (E_RNA) where: Base-Base interactions energy: -115.611 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.572 local terms energy: -136.045462 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -187.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.377415 (E_RNA) where: Base-Base interactions energy: -55.668 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.698 local terms energy: -131.269128 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -188.973131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.973131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.973131 (E_RNA) where: Base-Base interactions energy: -62.806 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.959 local terms energy: -125.207866 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -167.350357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.350357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.350357 (E_RNA) where: Base-Base interactions energy: -52.333 where: short stacking energy: -42.113 Base-Backbone interact. energy: 0.592 local terms energy: -115.610155 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: 9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -165.105849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.105849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.105849 (E_RNA) where: Base-Base interactions energy: -48.778 where: short stacking energy: -44.757 Base-Backbone interact. energy: -0.595 local terms energy: -117.679276 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -6.152 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: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -150.965375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.965375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.965375 (E_RNA) where: Base-Base interactions energy: -28.125 where: short stacking energy: -26.111 Base-Backbone interact. energy: 0.978 local terms energy: -123.818182 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: 7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -548.794785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.794785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.794785 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.142 local terms energy: -178.746351 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -503.008544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.008544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.008544 (E_RNA) where: Base-Base interactions energy: -323.300 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.460 local terms energy: -182.834510 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -419.138094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.138094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.138094 (E_RNA) where: Base-Base interactions energy: -229.015 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.159 local terms energy: -189.963172 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -326.004125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.004125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.004125 (E_RNA) where: Base-Base interactions energy: -161.023 where: short stacking energy: -82.495 Base-Backbone interact. energy: 0.148 local terms energy: -165.128901 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -252.982959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.982959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.982959 (E_RNA) where: Base-Base interactions energy: -100.724 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.649 local terms energy: -152.523729 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -207.072722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.072722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.072722 (E_RNA) where: Base-Base interactions energy: -60.135 where: short stacking energy: -57.711 Base-Backbone interact. energy: 0.235 local terms energy: -147.173277 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -196.764884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.764884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.764884 (E_RNA) where: Base-Base interactions energy: -76.591 where: short stacking energy: -66.888 Base-Backbone interact. energy: -0.672 local terms energy: -119.502203 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: 6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -175.313535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.313535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.313535 (E_RNA) where: Base-Base interactions energy: -52.033 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.236 local terms energy: -125.502905 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -167.834704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.834704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.834704 (E_RNA) where: Base-Base interactions energy: -50.986 where: short stacking energy: -43.712 Base-Backbone interact. energy: -0.209 local terms energy: -116.639940 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -148.372170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.372170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.372170 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -39.343 Base-Backbone interact. energy: -1.446 local terms energy: -105.051804 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: 3.107 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -568.367517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367517 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.626 local terms energy: -196.024885 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -517.983678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983678 (E_RNA) where: Base-Base interactions energy: -328.732 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.235 local terms energy: -189.802331 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -412.933439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.933439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.933439 (E_RNA) where: Base-Base interactions energy: -237.689 where: short stacking energy: -129.131 Base-Backbone interact. energy: -1.082 local terms energy: -174.162853 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -321.520057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.520057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520057 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.324 local terms energy: -154.047749 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -274.071744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.071744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.071744 (E_RNA) where: Base-Base interactions energy: -139.319 where: short stacking energy: -68.132 Base-Backbone interact. energy: 0.050 local terms energy: -134.803144 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -202.707165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.707165 (E_RNA) where: Base-Base interactions energy: -62.921 where: short stacking energy: -62.921 Base-Backbone interact. energy: -0.309 local terms energy: -139.477831 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -202.816380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.816380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816380 (E_RNA) where: Base-Base interactions energy: -58.560 where: short stacking energy: -55.472 Base-Backbone interact. energy: 1.393 local terms energy: -145.650093 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -167.107047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.107047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.107047 (E_RNA) where: Base-Base interactions energy: -49.608 where: short stacking energy: -36.516 Base-Backbone interact. energy: -1.112 local terms energy: -119.086498 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: 4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -154.747881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.747881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.747881 (E_RNA) where: Base-Base interactions energy: -31.814 where: short stacking energy: -25.913 Base-Backbone interact. energy: -0.454 local terms energy: -122.479567 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -149.162136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.162136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.162136 (E_RNA) where: Base-Base interactions energy: -31.592 where: short stacking energy: -31.229 Base-Backbone interact. energy: 0.011 local terms energy: -117.581627 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: 4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -553.005982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005982 (E_RNA) where: Base-Base interactions energy: -352.916 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.459 local terms energy: -199.630858 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -503.764169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764169 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -147.336 Base-Backbone interact. energy: -0.114 local terms energy: -185.111643 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -28.121 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: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -389.065366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.065366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.065366 (E_RNA) where: Base-Base interactions energy: -221.371 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.581 local terms energy: -167.113449 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -327.341470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.341470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.341470 (E_RNA) where: Base-Base interactions energy: -178.544 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.843 local terms energy: -147.953800 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -249.885843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.885843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.885843 (E_RNA) where: Base-Base interactions energy: -104.026 where: short stacking energy: -67.940 Base-Backbone interact. energy: -0.302 local terms energy: -145.557150 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -9.582 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -196.000145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.000145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.000145 (E_RNA) where: Base-Base interactions energy: -56.969 where: short stacking energy: -49.965 Base-Backbone interact. energy: -0.623 local terms energy: -138.407497 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: 1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -195.609735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.609735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.609735 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.718 local terms energy: -133.123274 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -162.645105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.645105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.645105 (E_RNA) where: Base-Base interactions energy: -34.767 where: short stacking energy: -20.552 Base-Backbone interact. energy: -0.750 local terms energy: -127.127715 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: 13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -155.533095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.533095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.533095 (E_RNA) where: Base-Base interactions energy: -34.239 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.910 local terms energy: -121.524550 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -151.229081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.229081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.229081 (E_RNA) where: Base-Base interactions energy: -26.255 where: short stacking energy: -23.181 Base-Backbone interact. energy: -0.451 local terms energy: -124.522262 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: 11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -547.677421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677421 (E_RNA) where: Base-Base interactions energy: -360.460 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.314 local terms energy: -186.903040 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -33.475 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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -549.416132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.416132 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.037 local terms energy: -195.408021 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -39.992 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: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -404.179066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.179066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.179066 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -119.182 Base-Backbone interact. energy: 2.225 local terms energy: -171.419980 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -337.253813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.253813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.253813 (E_RNA) where: Base-Base interactions energy: -176.827 where: short stacking energy: -99.864 Base-Backbone interact. energy: -0.730 local terms energy: -159.696662 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -254.696070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.696070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.696070 (E_RNA) where: Base-Base interactions energy: -102.816 where: short stacking energy: -62.501 Base-Backbone interact. energy: 0.646 local terms energy: -152.733883 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -191.884135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.884135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.884135 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -54.505 Base-Backbone interact. energy: 1.306 local terms energy: -117.812597 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: 5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -202.531625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.531625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.531625 (E_RNA) where: Base-Base interactions energy: -79.725 where: short stacking energy: -51.712 Base-Backbone interact. energy: 0.628 local terms energy: -123.720498 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -173.197437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.197437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.197437 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -60.078 Base-Backbone interact. energy: -0.679 local terms energy: -112.371915 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -148.906132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.906132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.906132 (E_RNA) where: Base-Base interactions energy: -39.370 where: short stacking energy: -36.946 Base-Backbone interact. energy: -0.159 local terms energy: -109.708147 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: 6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -149.006917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.006917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.006917 (E_RNA) where: Base-Base interactions energy: -50.645 where: short stacking energy: -46.082 Base-Backbone interact. energy: 3.175 local terms energy: -106.100614 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -579.533950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.533950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533950 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.873 local terms energy: -194.439362 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -30.500 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -507.473501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.473501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473501 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.086 local terms energy: -184.025432 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -393.200014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.200014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.200014 (E_RNA) where: Base-Base interactions energy: -234.799 where: short stacking energy: -118.488 Base-Backbone interact. energy: 0.955 local terms energy: -163.020061 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -303.330552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.330552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.330552 (E_RNA) where: Base-Base interactions energy: -157.286 where: short stacking energy: -84.255 Base-Backbone interact. energy: -1.553 local terms energy: -144.916189 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -260.957561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.957561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.957561 (E_RNA) where: Base-Base interactions energy: -121.583 where: short stacking energy: -78.970 Base-Backbone interact. energy: 1.838 local terms energy: -141.251771 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -190.248400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.248400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.248400 (E_RNA) where: Base-Base interactions energy: -52.344 where: short stacking energy: -48.687 Base-Backbone interact. energy: 1.322 local terms energy: -140.040051 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: 2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -184.129154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.129154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.129154 (E_RNA) where: Base-Base interactions energy: -52.731 where: short stacking energy: -45.935 Base-Backbone interact. energy: 0.901 local terms energy: -132.299081 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -172.142358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.142358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.142358 (E_RNA) where: Base-Base interactions energy: -53.551 where: short stacking energy: -42.979 Base-Backbone interact. energy: 1.832 local terms energy: -121.193662 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -167.547410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.547410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.547410 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -36.904 Base-Backbone interact. energy: 2.082 local terms energy: -128.586288 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: 6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -152.920226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.920226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.920226 (E_RNA) where: Base-Base interactions energy: -37.342 where: short stacking energy: -26.414 Base-Backbone interact. energy: 4.525 local terms energy: -122.295487 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: 6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -579.554737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.554737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554737 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.254 local terms energy: -188.900441 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -490.053886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.053886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.053886 (E_RNA) where: Base-Base interactions energy: -305.419 where: short stacking energy: -131.218 Base-Backbone interact. energy: -0.677 local terms energy: -183.957333 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -407.553633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.553633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.553633 (E_RNA) where: Base-Base interactions energy: -245.975 where: short stacking energy: -129.061 Base-Backbone interact. energy: -0.093 local terms energy: -164.315592 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -321.128098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.128098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.128098 (E_RNA) where: Base-Base interactions energy: -161.669 where: short stacking energy: -78.866 Base-Backbone interact. energy: -0.947 local terms energy: -158.512281 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -9.734 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -266.033907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.033907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.033907 (E_RNA) where: Base-Base interactions energy: -127.119 where: short stacking energy: -80.422 Base-Backbone interact. energy: 0.628 local terms energy: -139.755879 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -202.661724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.661724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.661724 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -55.799 Base-Backbone interact. energy: -0.331 local terms energy: -144.943293 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -3.971 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: 496 Temperature: 1.200000 Total energy: -196.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.343045 (E_RNA) where: Base-Base interactions energy: -68.850 where: short stacking energy: -54.134 Base-Backbone interact. energy: 1.444 local terms energy: -128.937401 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -165.959703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.959703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.959703 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.403 local terms energy: -118.469899 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: 4.347 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: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -167.333892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.333892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.333892 (E_RNA) where: Base-Base interactions energy: -48.278 where: short stacking energy: -45.512 Base-Backbone interact. energy: 2.056 local terms energy: -121.111968 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -143.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.537654 (E_RNA) where: Base-Base interactions energy: -28.904 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.574 local terms energy: -115.000062 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: 7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -534.441559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.441559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.441559 (E_RNA) where: Base-Base interactions energy: -347.831 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.371 local terms energy: -186.238676 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -516.122829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.122829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.122829 (E_RNA) where: Base-Base interactions energy: -326.561 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.816 local terms energy: -188.746368 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -391.914451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.914451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.914451 (E_RNA) where: Base-Base interactions energy: -216.486 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.582 local terms energy: -175.878151 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -312.215371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.215371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.215371 (E_RNA) where: Base-Base interactions energy: -158.481 where: short stacking energy: -91.058 Base-Backbone interact. energy: 0.157 local terms energy: -154.019921 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -265.614942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.614942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.614942 (E_RNA) where: Base-Base interactions energy: -112.600 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.526 local terms energy: -153.378759 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -200.492344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.492344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.492344 (E_RNA) where: Base-Base interactions energy: -58.624 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.710 local terms energy: -141.158696 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.199 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: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -187.086135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.086135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.086135 (E_RNA) where: Base-Base interactions energy: -62.250 where: short stacking energy: -51.154 Base-Backbone interact. energy: 0.387 local terms energy: -125.222629 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -170.586329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.586329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.586329 (E_RNA) where: Base-Base interactions energy: -49.100 where: short stacking energy: -46.257 Base-Backbone interact. energy: -0.220 local terms energy: -121.389909 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: 4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -154.981598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.981598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.981598 (E_RNA) where: Base-Base interactions energy: -31.751 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.277 local terms energy: -122.953111 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -151.313845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.313845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.313845 (E_RNA) where: Base-Base interactions energy: -41.786 where: short stacking energy: -39.816 Base-Backbone interact. energy: 1.132 local terms energy: -110.659678 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: 9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -569.643310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.643310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643310 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.529 local terms energy: -203.638232 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -481.077009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.077009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.077009 (E_RNA) where: Base-Base interactions energy: -303.986 where: short stacking energy: -136.032 Base-Backbone interact. energy: 0.311 local terms energy: -177.401507 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -33.664 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: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -354.480242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.480242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.480242 (E_RNA) where: Base-Base interactions energy: -174.681 where: short stacking energy: -103.725 Base-Backbone interact. energy: 0.163 local terms energy: -179.961503 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -357.049124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.049124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049124 (E_RNA) where: Base-Base interactions energy: -205.356 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.081 local terms energy: -151.611840 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -28.134 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: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -274.437236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.437236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.437236 (E_RNA) where: Base-Base interactions energy: -125.481 where: short stacking energy: -79.542 Base-Backbone interact. energy: -1.172 local terms energy: -147.909466 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -8.251 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: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -190.336529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.336529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.336529 (E_RNA) where: Base-Base interactions energy: -62.040 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.647 local terms energy: -127.649619 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: 8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -172.319358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.319358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.319358 (E_RNA) where: Base-Base interactions energy: -47.394 where: short stacking energy: -44.694 Base-Backbone interact. energy: 2.001 local terms energy: -126.926976 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: 2.600 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: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -182.234513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.234513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.234513 (E_RNA) where: Base-Base interactions energy: -60.720 where: short stacking energy: -59.560 Base-Backbone interact. energy: 0.167 local terms energy: -123.466315 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -161.332037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.332037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.332037 (E_RNA) where: Base-Base interactions energy: -37.373 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.371 local terms energy: -125.692584 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: 7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -151.533580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.533580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.533580 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -25.675 Base-Backbone interact. energy: 0.495 local terms energy: -114.012456 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: 9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -581.582671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.582671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582671 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.636 local terms energy: -181.851081 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -29.473 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: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -478.677570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.677570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.677570 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.351 local terms energy: -181.216552 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -30.666 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -346.558181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.558181 (E_RNA) where: Base-Base interactions energy: -193.945 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.204 local terms energy: -152.409600 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -403.963148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.963148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.963148 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -120.038 Base-Backbone interact. energy: -0.736 local terms energy: -156.814923 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.822 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: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -288.496601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.496601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.496601 (E_RNA) where: Base-Base interactions energy: -130.921 where: short stacking energy: -98.746 Base-Backbone interact. energy: -0.138 local terms energy: -157.716621 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -216.477879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.477879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.477879 (E_RNA) where: Base-Base interactions energy: -69.455 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.158 local terms energy: -146.865522 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -172.491587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.491587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.491587 (E_RNA) where: Base-Base interactions energy: -44.842 where: short stacking energy: -40.124 Base-Backbone interact. energy: -1.056 local terms energy: -126.593455 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: 2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -155.778194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.778194 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -38.838 Base-Backbone interact. energy: 0.663 local terms energy: -114.454580 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: 8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -160.720448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.720448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.720448 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -38.176 Base-Backbone interact. energy: 0.094 local terms energy: -122.458600 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: 6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -150.073148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.073148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.073148 (E_RNA) where: Base-Base interactions energy: -36.862 where: short stacking energy: -36.243 Base-Backbone interact. energy: -0.384 local terms energy: -112.826702 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: 5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -586.069527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069527 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.560 local terms energy: -192.197870 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -496.185875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.185875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.185875 (E_RNA) where: Base-Base interactions energy: -317.568 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.090 local terms energy: -179.760127 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -420.953456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.953456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.953456 (E_RNA) where: Base-Base interactions energy: -252.399 where: short stacking energy: -129.069 Base-Backbone interact. energy: -0.882 local terms energy: -168.202562 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -325.209171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.209171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.209171 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.184 local terms energy: -162.993106 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -16.965 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: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -276.446898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.446898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.446898 (E_RNA) where: Base-Base interactions energy: -133.577 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.379 local terms energy: -142.491025 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -196.271746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.271746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.271746 (E_RNA) where: Base-Base interactions energy: -51.842 where: short stacking energy: -39.145 Base-Backbone interact. energy: 0.017 local terms energy: -144.478423 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -170.703012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.703012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.703012 (E_RNA) where: Base-Base interactions energy: -56.861 where: short stacking energy: -46.360 Base-Backbone interact. energy: -0.594 local terms energy: -113.247582 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -166.666456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.666456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.666456 (E_RNA) where: Base-Base interactions energy: -32.843 where: short stacking energy: -23.681 Base-Backbone interact. energy: -1.262 local terms energy: -132.561813 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: 10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -162.967694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.967694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.967694 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -37.871 Base-Backbone interact. energy: 1.470 local terms energy: -121.706668 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -144.669383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.669383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.669383 (E_RNA) where: Base-Base interactions energy: -49.286 where: short stacking energy: -34.903 Base-Backbone interact. energy: -1.083 local terms energy: -95.227275 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: 3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -577.388360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388360 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -163.761 Base-Backbone interact. energy: -1.304 local terms energy: -189.168100 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -486.281454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.281454 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.197 local terms energy: -176.057048 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -419.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.615848 (E_RNA) where: Base-Base interactions energy: -250.626 where: short stacking energy: -128.903 Base-Backbone interact. energy: 0.215 local terms energy: -171.794571 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -312.594749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.594749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.594749 (E_RNA) where: Base-Base interactions energy: -144.489 where: short stacking energy: -71.847 Base-Backbone interact. energy: -1.083 local terms energy: -167.022731 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -269.757222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.757222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.757222 (E_RNA) where: Base-Base interactions energy: -124.413 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.917 local terms energy: -144.510339 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -203.766380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.766380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.766380 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -56.360 Base-Backbone interact. energy: -0.285 local terms energy: -139.737305 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -193.887565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.887565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.887565 (E_RNA) where: Base-Base interactions energy: -63.337 where: short stacking energy: -61.369 Base-Backbone interact. energy: 0.290 local terms energy: -131.815421 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -168.376134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.376134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.376134 (E_RNA) where: Base-Base interactions energy: -47.627 where: short stacking energy: -43.386 Base-Backbone interact. energy: 0.301 local terms energy: -121.050382 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -158.010321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.010321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.010321 (E_RNA) where: Base-Base interactions energy: -34.566 where: short stacking energy: -32.490 Base-Backbone interact. energy: 0.934 local terms energy: -124.377732 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: 11.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -162.022884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.022884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.022884 (E_RNA) where: Base-Base interactions energy: -55.446 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.387 local terms energy: -106.724943 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 45654892 moves confirmed later: 53001597 all moves confirmed: 98656489 percent of confirmed moves: 12.332061 current total energy: -524.649695 recalc. total energy: -524.649695 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 56965827 moves confirmed later: 70401404 all moves confirmed: 127367231 percent of confirmed moves: 15.920904 current total energy: -428.376340 recalc. total energy: -428.376340 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 71472112 moves confirmed later: 92197864 all moves confirmed: 163669976 percent of confirmed moves: 20.458747 current total energy: -345.946735 recalc. total energy: -345.946735 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 67307866 moves confirmed later: 85930128 all moves confirmed: 153237994 percent of confirmed moves: 19.154749 current total energy: -261.211566 recalc. total energy: -261.211566 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 74987707 moves confirmed later: 97748847 all moves confirmed: 172736554 percent of confirmed moves: 21.592069 current total energy: -213.437108 recalc. total energy: -213.437108 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 50293615 moves confirmed later: 59892425 all moves confirmed: 110186040 percent of confirmed moves: 13.773255 current total energy: -110.065659 recalc. total energy: -110.065659 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 76231607 moves confirmed later: 99442745 all moves confirmed: 175674352 percent of confirmed moves: 21.959294 current total energy: -88.663690 recalc. total energy: -88.663690 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 76671300 moves confirmed later: 100052764 all moves confirmed: 176724064 percent of confirmed moves: 22.090508 current total energy: -50.497737 recalc. total energy: -50.497737 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 77271367 moves confirmed later: 100997845 all moves confirmed: 178269212 percent of confirmed moves: 22.283652 current total energy: -108.944115 recalc. total energy: -108.944115 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 74416245 moves confirmed later: 96625785 all moves confirmed: 171042030 percent of confirmed moves: 21.380254 current total energy: -33.583900 recalc. total energy: -33.583900 out arg RESULTS//1/SE22-6a811581_01 Time of doing 8000000 iterations: 4117.734 seconds